3-[(3-bromophenyl)methyl]-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

C13H12BrNO3 — CID 115009633

IUPAC3-[(3-bromophenyl)methyl]-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESO=C(O)C1C2CN(Cc3cccc(Br)c3)C(=O)C21
InChIInChI=1S/C13H12BrNO3/c14-8-3-1-2-7(4-8)5-15-6-9-10(12(15)16)11(9)13(17)18/h1-4,9-11H,5-6H2,(H,17,18)
InChIKeyLQUMBHZPYWXQNT-UHFFFAOYSA-N
MW310.15 g/mol
LogP1.74
Rot. Bonds3

About 3-[(3-bromophenyl)methyl]-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

3-[(3-bromophenyl)methyl]-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 115009633) has the molecular formula C13H12BrNO3 and a molecular weight of 310.15 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methyl]-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name3-[(3-bromophenyl)methyl]-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID115009633
Molecular FormulaC13H12BrNO3
Molecular Weight310.15 g/mol
Exact Mass309.00
IUPAC Name3-[(3-bromophenyl)methyl]-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESO=C(O)C1C2CN(Cc3cccc(Br)c3)C(=O)C21
InChIInChI=1S/C13H12BrNO3/c14-8-3-1-2-7(4-8)5-15-6-9-10(12(15)16)11(9)13(17)18/h1-4,9-11H,5-6H2,(H,17,18)
InChIKeyLQUMBHZPYWXQNT-UHFFFAOYSA-N
XLogP1.74
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-bromophenyl)methyl]-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 115009689
1-[(3-bromophenyl)methyl]-2-oxopiperidine-4-carboxylic acid
CID 116837745
2-[1-benzyl-4-[(3-bromophenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
CID 110284156
3-[(3-bromophenyl)methyl]-5-(2-hydroxyethyl)-1,3-oxazolidin-2-one
CID 115064830
1-[(3-bromophenyl)methyl]-5-methyl-1,3-diazinane-2,4-dione
CID 76875677
2-oxo-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 115009749
1-[(3-bromophenyl)methyl]pyrrolidin-2-one
CID 61414137
1-[(3-bromophenyl)methyl]-N-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46109647
1-[(3-bromophenyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 59017825
(3R)-1-[(3-bromophenyl)methyl]-5-oxo-N-(3-phenylpropyl)pyrrolidine-3-carboxamide
CID 93017811
3-(3-fluorophenyl)-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 115009751
2-[4-[(3-bromophenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide
CID 110283654

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methyl]-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of 3-[(3-bromophenyl)methyl]-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (CID 115009633) is 3-[(3-bromophenyl)methyl]-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for 3-[(3-bromophenyl)methyl]-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for 3-[(3-bromophenyl)methyl]-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is O=C(O)C1C2CN(Cc3cccc(Br)c3)C(=O)C21.
What is the InChIKey of 3-[(3-bromophenyl)methyl]-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is LQUMBHZPYWXQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO3/c14-8-3-1-2-7(4-8)5-15-6-9-10(12(15)16)11(9)13(17)18/h1-4,9-11H,5-6H2,(H,17,18).
What are the key properties of 3-[(3-bromophenyl)methyl]-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
3-[(3-bromophenyl)methyl]-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 310.15 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)methyl]-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 115009633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).