2-oxo-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

C12H11NO3 — CID 115009749

IUPAC2-oxo-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESO=C(O)C1C2CN(c3ccccc3)C(=O)C21
InChIInChI=1S/C12H11NO3/c14-11-9-8(10(9)12(15)16)6-13(11)7-4-2-1-3-5-7/h1-5,8-10H,6H2,(H,15,16)
InChIKeyJLYRKJOHWVFJPK-UHFFFAOYSA-N
MW217.22 g/mol
LogP0.98
Rot. Bonds2

About 2-oxo-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

2-oxo-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 115009749) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 2-oxo-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name2-oxo-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID115009749
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name2-oxo-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESO=C(O)C1C2CN(c3ccccc3)C(=O)C21
InChIInChI=1S/C12H11NO3/c14-11-9-8(10(9)12(15)16)6-13(11)7-4-2-1-3-5-7/h1-5,8-10H,6H2,(H,15,16)
InChIKeyJLYRKJOHWVFJPK-UHFFFAOYSA-N
XLogP0.98
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-fluorophenyl)-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 115009751
3-(2-methylphenyl)-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 115009778
6-(hydroxymethyl)-3-phenyl-3-azabicyclo[3.1.0]hexan-2-one
CID 115009727
(3S,4S)-4-amino-5-oxo-1-phenylpyrrolidine-3-carboxylic acid
CID 167011785
(1S,5S,6S)-6-(bromomethyl)-3-phenyl-3-azabicyclo[3.1.0]hexan-2-one
CID 146464452
(1S,5R,7R)-4-oxo-3-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid
CID 71747890
3-cyclobutyl-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 115009819
3-[(4-bromophenyl)methyl]-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 115009689
3-[(3-bromophenyl)methyl]-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 115009633
1-[(1S,5R)-3-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]ethanone
CID 126559698
(6S)-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid
CID 66902185
3-phenyl-6-oxa-3-azabicyclo[3.1.1]heptan-2-one
CID 84771045

Frequently Asked Questions

What is the IUPAC name of 2-oxo-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of 2-oxo-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (CID 115009749) is 2-oxo-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for 2-oxo-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for 2-oxo-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is O=C(O)C1C2CN(c3ccccc3)C(=O)C21.
What is the InChIKey of 2-oxo-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is JLYRKJOHWVFJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c14-11-9-8(10(9)12(15)16)6-13(11)7-4-2-1-3-5-7/h1-5,8-10H,6H2,(H,15,16).
What are the key properties of 2-oxo-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
2-oxo-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 217.22 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 115009749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).