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101469-92-5 molecular structure
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tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate

ChemBase ID: 66522
Molecular Formular: C9H17NO3
Molecular Mass: 187.23618
Monoisotopic Mass: 187.12084341
SMILES and InChIs

SMILES:
N1(C[C@H](CC1)O)C(=O)OC(C)(C)C
Canonical SMILES:
O[C@H]1CCN(C1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C9H17NO3/c1-9(2,3)13-8(12)10-5-4-7(11)6-10/h7,11H,4-6H2,1-3H3/t7-/m0/s1
InChIKey:
APCBTRDHCDOPNY-ZETCQYMHSA-N

Cite this record

CBID:66522 http://www.chembase.cn/molecule-66522.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate
IUPAC Traditional name
tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate
Synonyms
(S)-(+)-1-Boc-3-pyrrolidinol
(S)-(+)-1-tert-Butoxycarbonyl-3-hydroxypyrrolidine
(S)-(+)-1-Boc-3-hydroxypyrrolidine
(S)-1-Boc-3-hydroxypyrrolidine
(S)-1-Boc-3-pyrrolidinol
(3S)-1-(tert-Butoxycarbonyl)-3-hydroxypyrrolidine
tert-Butyl (3S)-3-hydroxypyrrolidine-1-carboxylate
(3S)-3-Hydroxypyrrolidine, N-BOC protected
tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate
(S)-N-(tert-Butoxycarbonyl)-(+)-3-pyrrolidinol
(S)-(+)-N-Boc-3-pyrrolidinol
(R)-3-Hydroxy-pyrrolidine-1-carboxylic acid tert-butyl ester
(S)-(+)-N-Boc-3-pyrrolidinol
(S)-(+)-1-Boc-3-羟基吡咯烷
(S)-1-Boc-3-羟基吡咯烷
(S)-N-(叔丁氧羰基)-(+)-3-吡咯烷醇
(S)-1-N-叔丁氧羰基-3-羟基吡咯烷
CAS Number
101469-92-5
103057-44-9
MDL Number
MFCD01317839
Beilstein Number
6271108
PubChem SID
24845975
24882649
162032260
PubChem CID
854055

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.823066  H Acceptors
H Donor LogD (pH = 5.5) 0.34841445 
LogD (pH = 7.4) 0.34841442  Log P 0.34841445 
Molar Refractivity 48.5474 cm3 Polarizability 19.142935 Å3
Polar Surface Area 49.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
57-59 °C expand Show data source
60 - 62°C expand Show data source
60-64 °C(lit.) expand Show data source
62-65°C expand Show data source
62-65°C expand Show data source
Optical Rotation
[α]/D +26±1° in ethanol expand Show data source
[α]20/D +26°, c = 1% in methanol expand Show data source
+28 (c=1 in methanol) expand Show data source
Hydrophobicity(logP)
1.048 expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
25-37/38-41 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
26-39-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H315-H318-H335 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280-P301 + P310-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Purity
≥98.0% (GC) expand Show data source
95% expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
99%, ee 99% expand Show data source
Grade
purum expand Show data source
Empirical Formula (Hill Notation)
C9H17NO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 634786 external link
Application
Used in synthesis of ligands for the nicotinic acetylcholine receptor.1
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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