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869377-95-7 molecular structure
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tert-butyl N-[(2S)-1-phenyl-3-(pyrrolidin-1-yl)propan-2-yl]carbamate

ChemBase ID: 289858
Molecular Formular: C18H28N2O2
Molecular Mass: 304.42712
Monoisotopic Mass: 304.21507815
SMILES and InChIs

SMILES:
O=C(OC(C)(C)C)N[C@H](CN1CCCC1)Cc1ccccc1
Canonical SMILES:
O=C(OC(C)(C)C)N[C@@H](Cc1ccccc1)CN1CCCC1
InChI:
InChI=1S/C18H28N2O2/c1-18(2,3)22-17(21)19-16(14-20-11-7-8-12-20)13-15-9-5-4-6-10-15/h4-6,9-10,16H,7-8,11-14H2,1-3H3,(H,19,21)/t16-/m0/s1
InChIKey:
NJRGYCDUVGHODP-INIZCTEOSA-N

Cite this record

CBID:289858 http://www.chembase.cn/molecule-289858.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-[(2S)-1-phenyl-3-(pyrrolidin-1-yl)propan-2-yl]carbamate
IUPAC Traditional name
tert-butyl N-[(2S)-1-phenyl-3-(pyrrolidin-1-yl)propan-2-yl]carbamate
Synonyms
(S)-tert-Butyl (1-phenyl-3-(pyrrolidin-1-yl)propan-2-yl)carbamate
CAS Number
869377-95-7
PubChem SID
180675389
PubChem CID
11565730

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD226603 Please log in.
Data Source Data ID
PubChem 11565730 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.872658  H Acceptors
H Donor LogD (pH = 5.5) 0.39957896 
LogD (pH = 7.4) 2.1274722  Log P 3.363982 
Molar Refractivity 89.3897 cm3 Polarizability 35.12811 Å3
Polar Surface Area 41.57 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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