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1260602-53-6 molecular structure
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tert-butyl N-[(3R,4S)-4-(2-phenylethyl)pyrrolidin-3-yl]carbamate

ChemBase ID: 800241
Molecular Formular: C17H26N2O2
Molecular Mass: 290.40054
Monoisotopic Mass: 290.19942808
SMILES and InChIs

SMILES:
N(C(=O)OC(C)(C)C)[C@H]1CNC[C@@H]1CCc1ccccc1
Canonical SMILES:
O=C(OC(C)(C)C)N[C@H]1CNC[C@@H]1CCc1ccccc1
InChI:
InChI=1S/C17H26N2O2/c1-17(2,3)21-16(20)19-15-12-18-11-14(15)10-9-13-7-5-4-6-8-13/h4-8,14-15,18H,9-12H2,1-3H3,(H,19,20)/t14-,15-/m0/s1
InChIKey:
INKGCLFQHSMZGK-GJZGRUSLSA-N

Cite this record

CBID:800241 http://www.chembase.cn/molecule-800241.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-[(3R,4S)-4-(2-phenylethyl)pyrrolidin-3-yl]carbamate
IUPAC Traditional name
tert-butyl N-[(3R,4S)-4-(2-phenylethyl)pyrrolidin-3-yl]carbamate
Synonyms
tert-butyl (3R,4S)-4-phenethylpyrrolidin-3-ylcarbamate
CAS Number
1260602-53-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O15629 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O15629 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.887921  H Acceptors
H Donor LogD (pH = 5.5) -0.28223267 
LogD (pH = 7.4) 0.07351868  Log P 2.9527018 
Molar Refractivity 83.7962 cm3 Polarizability 33.208412 Å3
Polar Surface Area 50.36 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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