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MFCD07186262 molecular structure
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tert-butyl (2S)-4-oxo-2-phenylpyrrolidine-1-carboxylate

ChemBase ID: 92442
Molecular Formular: C15H19NO3
Molecular Mass: 261.31626
Monoisotopic Mass: 261.13649347
SMILES and InChIs

SMILES:
N1([C@H](c2ccccc2)CC(=O)C1)C(=O)OC(C)(C)C
Canonical SMILES:
O=C1CN([C@@H](C1)c1ccccc1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C15H19NO3/c1-15(2,3)19-14(18)16-10-12(17)9-13(16)11-7-5-4-6-8-11/h4-8,13H,9-10H2,1-3H3/t13-/m0/s1
InChIKey:
RDNNEKXIEMELDH-ZDUSSCGKSA-N

Cite this record

CBID:92442 http://www.chembase.cn/molecule-92442.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl (2S)-4-oxo-2-phenylpyrrolidine-1-carboxylate
IUPAC Traditional name
tert-butyl (2S)-4-oxo-2-phenylpyrrolidine-1-carboxylate
Synonyms
tert-Butyl (2S)-4-oxo-2-phenylpyrrolidine-1-carboxylate
(2S)-4-Oxo-2-phenylpyrrolidine, N-BOC protected 97%
MDL Number
MFCD07186262
PubChem SID
162079140
PubChem CID
26967704

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR9074 external link Add to cart Please log in.
Data Source Data ID
PubChem 26967704 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.083773  H Acceptors
H Donor LogD (pH = 5.5) 2.6205053 
LogD (pH = 7.4) 2.6205053  Log P 2.6205053 
Molar Refractivity 71.7473 cm3 Polarizability 28.146873 Å3
Polar Surface Area 46.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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