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154206-10-7 molecular structure
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tert-butyl N-{[(3S,4R)-4-phenylpyrrolidin-3-yl]methyl}carbamate

ChemBase ID: 802323
Molecular Formular: C16H24N2O2
Molecular Mass: 276.37396
Monoisotopic Mass: 276.18377802
SMILES and InChIs

SMILES:
N(C(=O)OC(C)(C)C)C[C@@H]1CNC[C@H]1c1ccccc1
Canonical SMILES:
O=C(OC(C)(C)C)NC[C@@H]1CNC[C@H]1c1ccccc1
InChI:
InChI=1S/C16H24N2O2/c1-16(2,3)20-15(19)18-10-13-9-17-11-14(13)12-7-5-4-6-8-12/h4-8,13-14,17H,9-11H2,1-3H3,(H,18,19)/t13-,14-/m0/s1
InChIKey:
HTSCGVPJZSCYDO-KBPBESRZSA-N

Cite this record

CBID:802323 http://www.chembase.cn/molecule-802323.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]methyl}carbamate
IUPAC Traditional name
tert-butyl N-{[(3S,4R)-4-phenylpyrrolidin-3-yl]methyl}carbamate
Synonyms
TERT-BUTYL ([(3S,4R)-4-PHENYLPYRROLIDIN-3-YL]METHYL)CARBAMATE
CAS Number
154206-10-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O18784 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O18784 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.711117  H Acceptors
H Donor LogD (pH = 5.5) -1.1717579 
LogD (pH = 7.4) -0.9596943  Log P 2.0667622 
Molar Refractivity 79.633 cm3 Polarizability 31.440968 Å3
Polar Surface Area 50.36 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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