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122536-77-0 molecular structure
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tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate

ChemBase ID: 63250
Molecular Formular: C9H18N2O2
Molecular Mass: 186.25142
Monoisotopic Mass: 186.13682783
SMILES and InChIs

SMILES:
[C@@H]1(NC(=O)OC(C)(C)C)CCNC1
Canonical SMILES:
O=C(OC(C)(C)C)N[C@H]1CNCC1
InChI:
InChI=1S/C9H18N2O2/c1-9(2,3)13-8(12)11-7-4-5-10-6-7/h7,10H,4-6H2,1-3H3,(H,11,12)/t7-/m1/s1
InChIKey:
DQQJBEAXSOOCPG-SSDOTTSWSA-N

Cite this record

CBID:63250 http://www.chembase.cn/molecule-63250.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate
IUPAC Traditional name
tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate
Synonyms
tert-Butyl (R)-3-pyrrolidinylcarbamate
(R)-3-(Boc-amino)pyrrolidine
tert-Butyl (3R)-(pyrrolidin-3-yl)carbamate
(3R)-3-Aminopyrrolidine, 3-BOC protected
tert-Butyl N-[(3R)-Pyrrolidin-3-yl]carbamate
(R)-3-(tert-Butoxycarbonylamino)pyrrolidine
(R)-(+)-3-(Boc-amino)pyrrolidine
(R)-(+)-3-(Boc-Amino)pyrrolidine
(R)-3-吡咯烷基氨基甲酸叔丁酯
(R)-3-(Boc-氨基)吡咯烷
(R)-(+)-3-(Boc-氨基)四氢吡咯
CAS Number
122536-77-0
MDL Number
MFCD00143191
Beilstein Number
5377812
PubChem SID
24880076
162028989
PubChem CID
1514397

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.87643  H Acceptors
H Donor LogD (pH = 5.5) -2.7823417 
LogD (pH = 7.4) -2.3590956  Log P 0.45043698 
Molar Refractivity 50.0828 cm3 Polarizability 20.017399 Å3
Polar Surface Area 50.36 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
50-54°C expand Show data source
50-54°C expand Show data source
67 - 69°C expand Show data source
Optical Rotation
[α]/D +21.5±1.5°, c = 1 in ethanol expand Show data source
+21 (c=1 in ethanol) expand Show data source
Hydrophobicity(logP)
0.951 expand Show data source
Storage Warning
Air Sensitive expand Show data source
IRRITANT expand Show data source
Irritant/Air Sensitive/Hygroscopic/Store under Argon expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
UN3259 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
III expand Show data source
Risk Statements
34 expand Show data source
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H314-H318 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P280-P305+P351+P338-P309-P310 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
>95% expand Show data source
≥98.0% (TLC) expand Show data source
95% expand Show data source
98% expand Show data source
99%, ee 99% expand Show data source
Compostion
carbon content, 56.88-59.20% expand Show data source
nitrogen content, 14.74-15.04% expand Show data source
Empirical Formula (Hill Notation)
C9H18N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 56308 external link
Packaging
1 g in poly tube
5 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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