3-[(4-bromophenyl)methyl]-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

C13H12BrNO3 — CID 115009689

IUPAC3-[(4-bromophenyl)methyl]-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESO=C(O)C1C2CN(Cc3ccc(Br)cc3)C(=O)C21
InChIInChI=1S/C13H12BrNO3/c14-8-3-1-7(2-4-8)5-15-6-9-10(12(15)16)11(9)13(17)18/h1-4,9-11H,5-6H2,(H,17,18)
InChIKeyAZKORIGEPQPQGM-UHFFFAOYSA-N
MW310.15 g/mol
LogP1.74
Rot. Bonds3

About 3-[(4-bromophenyl)methyl]-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

3-[(4-bromophenyl)methyl]-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 115009689) has the molecular formula C13H12BrNO3 and a molecular weight of 310.15 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methyl]-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name3-[(4-bromophenyl)methyl]-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID115009689
Molecular FormulaC13H12BrNO3
Molecular Weight310.15 g/mol
Exact Mass309.00
IUPAC Name3-[(4-bromophenyl)methyl]-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESO=C(O)C1C2CN(Cc3ccc(Br)cc3)C(=O)C21
InChIInChI=1S/C13H12BrNO3/c14-8-3-1-7(2-4-8)5-15-6-9-10(12(15)16)11(9)13(17)18/h1-4,9-11H,5-6H2,(H,17,18)
InChIKeyAZKORIGEPQPQGM-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-[(3-bromophenyl)methyl]-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 115009633
3-[(4-chlorophenyl)methyl]-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-2-one
CID 115009672
2-[1-(4-bromophenyl)-3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid
CID 18768624
3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2-carboxylic acid
CID 84818067
(1R,2R,6R,7R)-4-[(4-bromophenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124836504
6-(hydroxymethyl)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-2-one
CID 115009677
3-[(4-bromophenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid
CID 115060250
(2S,4R)-4-[(4-bromophenyl)methyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 11003933
3-[(4-bromophenyl)methyl]-5-(2-hydroxyethyl)-1,3-oxazolidin-2-one
CID 115064858
4-[(4-bromophenyl)methyl]piperazine-1,2-dicarboxylic acid
CID 69298568
1-[(4-bromophenyl)methyl]piperidine-2-carboxylic acid
CID 4021400
3-acetyl-1-benzylazetidin-2-one
CID 13222627

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methyl]-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of 3-[(4-bromophenyl)methyl]-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (CID 115009689) is 3-[(4-bromophenyl)methyl]-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for 3-[(4-bromophenyl)methyl]-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for 3-[(4-bromophenyl)methyl]-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is O=C(O)C1C2CN(Cc3ccc(Br)cc3)C(=O)C21.
What is the InChIKey of 3-[(4-bromophenyl)methyl]-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is AZKORIGEPQPQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO3/c14-8-3-1-7(2-4-8)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-[(4-bromophenyl)methyl]-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
3-[(4-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-[(4-bromophenyl)methyl]-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 115009689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).