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2812-46-6 molecular structure
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tert-butyl (2S)-pyrrolidine-2-carboxylate

ChemBase ID: 60134
Molecular Formular: C9H17NO2
Molecular Mass: 171.23678
Monoisotopic Mass: 171.12592879
SMILES and InChIs

SMILES:
[C@H]1(CCCN1)C(=O)OC(C)(C)C
Canonical SMILES:
O=C([C@@H]1CCCN1)OC(C)(C)C
InChI:
InChI=1S/C9H17NO2/c1-9(2,3)12-8(11)7-5-4-6-10-7/h7,10H,4-6H2,1-3H3/t7-/m0/s1
InChIKey:
XJJBXZIKXFOMLP-ZETCQYMHSA-N

Cite this record

CBID:60134 http://www.chembase.cn/molecule-60134.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl (2S)-pyrrolidine-2-carboxylate
IUPAC Traditional name
tert-butyl (2S)-pyrrolidine-2-carboxylate
Synonyms
L-Proline t-butyl ester
L-Proline tert-butyl ester
(2S)-2-(tert-Butoxycarbonyl)pyrrolidine
tert-Butyl (2S)-pyrrolidine-2-carboxylate
tert-Butyl L-prolinate
L-PROLINE-t-BUTYL ESTER
CAS Number
2812-46-6
EC Number
220-558-0
MDL Number
MFCD00037879
PubChem SID
24898875
162025875
PubChem CID
6453108

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.8331076  LogD (pH = 7.4) 0.77478147 
Log P 1.1027123  Molar Refractivity 46.639 cm3
Polarizability 18.871552 Å3 Polar Surface Area 38.33 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.502 expand Show data source
Storage Condition
0°C expand Show data source
Storage Warning
Harmful/Irritant/Corrosive/Keep Cold expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) 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
Risk Statements
22-37/38-41 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H315-H318-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
95% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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