2-[1-(3-bromophenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid

C13H14BrNO3 — CID 54868050

IUPAC2-[1-(3-bromophenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCC(NC(=O)C1CC1C(=O)O)c1cccc(Br)c1
InChIInChI=1S/C13H14BrNO3/c1-7(8-3-2-4-9(14)5-8)15-12(16)10-6-11(10)13(17)18/h2-5,7,10-11H,6H2,1H3,(H,15,16)(H,17,18)
InChIKeyVXMYYYBZPYATJJ-UHFFFAOYSA-N
MW312.16 g/mol
LogP2.35
Rot. Bonds4

About 2-[1-(3-bromophenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid

2-[1-(3-bromophenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 54868050) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is 2-[1-(3-bromophenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[1-(3-bromophenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID54868050
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Name2-[1-(3-bromophenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCC(NC(=O)C1CC1C(=O)O)c1cccc(Br)c1
InChIInChI=1S/C13H14BrNO3/c1-7(8-3-2-4-9(14)5-8)15-12(16)10-6-11(10)13(17)18/h2-5,7,10-11H,6H2,1H3,(H,15,16)(H,17,18)
InChIKeyVXMYYYBZPYATJJ-UHFFFAOYSA-N
XLogP2.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[1-(3-bromophenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-(3-bromophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 60941223
(1S,6R)-6-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962593
2-[1-(3,4-dimethylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 119180730
trans-(1S,2S)-2-[[(1S)-1-(3-ethoxyphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 125132003
2-amino-N-[(1R)-1-(3-bromophenyl)ethyl]cyclopentane-1-carboxamide
CID 81376546
cis-(1R,2S)-2-[[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 125119060
2-(1-pyridin-3-ylethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 54918472
3-amino-N-[(1R)-1-(3-bromophenyl)ethyl]cyclopentane-1-carboxamide
CID 81376252
4-amino-N-[(1S)-1-(3-bromophenyl)ethyl]cyclohexane-1-carboxamide
CID 81376555
N-[1-(3-bromophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 43699119
N-[1-(3-bromophenyl)ethyl]-2-methylpropanamide
CID 55029103
N-[1-(3-bromophenyl)ethyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 64856477

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-bromophenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[1-(3-bromophenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid (CID 54868050) is 2-[1-(3-bromophenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[1-(3-bromophenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[1-(3-bromophenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid is CC(NC(=O)C1CC1C(=O)O)c1cccc(Br)c1.
What is the InChIKey of 2-[1-(3-bromophenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is VXMYYYBZPYATJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO3/c1-7(8-3-2-4-9(14)5-8)15-12(16)10-6-11(10)13(17)18/h2-5,7,10-11H,6H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[1-(3-bromophenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
2-[1-(3-bromophenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 312.16 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-bromophenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 54868050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).