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1196153-34-0 molecular structure
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tert-butyl 4-cyano-2-cyclobutyl-3-oxopyrrolidine-1-carboxylate

ChemBase ID: 802885
Molecular Formular: C14H20N2O3
Molecular Mass: 264.3202
Monoisotopic Mass: 264.14739251
SMILES and InChIs

SMILES:
N1(C(C(=O)C(C1)C#N)C1CCC1)C(=O)OC(C)(C)C
Canonical SMILES:
N#CC1CN(C(C1=O)C1CCC1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C14H20N2O3/c1-14(2,3)19-13(18)16-8-10(7-15)12(17)11(16)9-5-4-6-9/h9-11H,4-6,8H2,1-3H3
InChIKey:
BBBBFYCWDFQCRF-UHFFFAOYSA-N

Cite this record

CBID:802885 http://www.chembase.cn/molecule-802885.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 4-cyano-2-cyclobutyl-3-oxopyrrolidine-1-carboxylate
IUPAC Traditional name
tert-butyl 4-cyano-2-cyclobutyl-3-oxopyrrolidine-1-carboxylate
Synonyms
TERT-BUTYL 4-CYANO-2-CYCLOBUTYL-3-OXOPYRROLIDINE-1-CARBOXYLATE
CAS Number
1196153-34-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O19487 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O19487 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.902285  H Acceptors
H Donor LogD (pH = 5.5) 2.065978 
LogD (pH = 7.4) 2.0646472  Log P 2.0659952 
Molar Refractivity 69.0238 cm3 Polarizability 26.923918 Å3
Polar Surface Area 70.4 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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