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99780-97-9 molecular structure
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tert-butyl N-(2-oxopyrrolidin-3-yl)carbamate

ChemBase ID: 290121
Molecular Formular: C9H16N2O3
Molecular Mass: 200.23494
Monoisotopic Mass: 200.11609238
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)NC1CCNC1=O
Canonical SMILES:
O=C(OC(C)(C)C)NC1CCNC1=O
InChI:
InChI=1S/C9H16N2O3/c1-9(2,3)14-8(13)11-6-4-5-10-7(6)12/h6H,4-5H2,1-3H3,(H,10,12)(H,11,13)
InChIKey:
DVWCHAUBYVZILO-UHFFFAOYSA-N

Cite this record

CBID:290121 http://www.chembase.cn/molecule-290121.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-(2-oxopyrrolidin-3-yl)carbamate
IUPAC Traditional name
tert-butyl N-(2-oxopyrrolidin-3-yl)carbamate
Synonyms
tert-Butyl (2-oxopyrrolidin-3-yl)carbamate
tert-butyl 2-oxopyrrolidin-3-ylcarbamate
CAS Number
99780-97-9
MDL Number
MFCD11007813
PubChem SID
180675652
PubChem CID
4198849

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4198849 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.4688425  H Acceptors
H Donor LogD (pH = 5.5) -0.13825364 
LogD (pH = 7.4) -0.13825396  Log P -0.13825363 
Molar Refractivity 50.237 cm3 Polarizability 19.763334 Å3
Polar Surface Area 67.43 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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