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351360-61-7(relative) molecular structure
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tert-butyl N-[(3S,4R)-4-phenylpyrrolidin-3-yl]carbamate

ChemBase ID: 76094
Molecular Formular: C15H22N2O2
Molecular Mass: 262.34738
Monoisotopic Mass: 262.16812795
SMILES and InChIs

SMILES:
N([C@H]1[C@H](c2ccccc2)CNC1)C(=O)OC(C)(C)C
Canonical SMILES:
O=C(OC(C)(C)C)N[C@@H]1CNC[C@H]1c1ccccc1
InChI:
InChI=1S/C15H22N2O2/c1-15(2,3)19-14(18)17-13-10-16-9-12(13)11-7-5-4-6-8-11/h4-8,12-13,16H,9-10H2,1-3H3,(H,17,18)/t12-,13+/m0/s1
InChIKey:
OQKMVLIVAWGYRD-QWHCGFSZSA-N

Cite this record

CBID:76094 http://www.chembase.cn/molecule-76094.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-[(3S,4R)-4-phenylpyrrolidin-3-yl]carbamate
IUPAC Traditional name
tert-butyl N-[(3S,4R)-4-phenylpyrrolidin-3-yl]carbamate
Synonyms
(+/-)-trans-tert-Butyl (4-phenylpyrrolidin-3-yl)carbamate
(+/-)-trans-3-Amino-4-phenylpyrrolidine, 3-BOC protected
tert-butyl (3S,4R)-4-phenylpyrrolidin-3-ylcarbamate
CAS Number
351360-61-7(relative)
351360-61-7
PubChem SID
162104370
PubChem CID
17998805

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 17998805 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.664804  H Acceptors
H Donor LogD (pH = 5.5) -1.1587695 
LogD (pH = 7.4) -0.50857604  Log P 2.0635645 
Molar Refractivity 74.5942 cm3 Polarizability 29.598095 Å3
Polar Surface Area 50.36 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
Purity
>97%ee expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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