4-[(2-bromophenyl)methyl-cyclopropylamino]-4-oxobutanoic acid

C14H16BrNO3 — CID 54875215

IUPAC4-[(2-bromophenyl)methyl-cyclopropylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N(Cc1ccccc1Br)C1CC1
InChIInChI=1S/C14H16BrNO3/c15-12-4-2-1-3-10(12)9-16(11-5-6-11)13(17)7-8-14(18)19/h1-4,11H,5-9H2,(H,18,19)
InChIKeyYXPNGPOVZNJHON-UHFFFAOYSA-N
MW326.19 g/mol
LogP2.80
Rot. Bonds6

About 4-[(2-bromophenyl)methyl-cyclopropylamino]-4-oxobutanoic acid

4-[(2-bromophenyl)methyl-cyclopropylamino]-4-oxobutanoic acid (PubChem CID 54875215) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is 4-[(2-bromophenyl)methyl-cyclopropylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2-bromophenyl)methyl-cyclopropylamino]-4-oxobutanoic acid
PubChem CID54875215
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC Name4-[(2-bromophenyl)methyl-cyclopropylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N(Cc1ccccc1Br)C1CC1
InChIInChI=1S/C14H16BrNO3/c15-12-4-2-1-3-10(12)9-16(11-5-6-11)13(17)7-8-14(18)19/h1-4,11H,5-9H2,(H,18,19)
InChIKeyYXPNGPOVZNJHON-UHFFFAOYSA-N
XLogP2.80
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[(2-bromophenyl)methyl-cyclopropylamino]-4-oxobutanoic 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

N-[(2-bromophenyl)methyl]-N-cyclopropyl-4-hydroxybutanamide
CID 79201119
N-[(2-bromophenyl)methyl]-2-chloro-N-cyclopropylacetamide
CID 60756148
N-[(2-bromophenyl)methyl]-N-cyclopropylcarbamoyl chloride
CID 172520075
5-amino-N-[(2-bromophenyl)methyl]-N-cyclopropyl-4-methylpentanamide
CID 82011057
3-amino-N-[(2-bromophenyl)methyl]-N-cyclopropyl-3-methylbutanamide
CID 64684688
3-[[(2-bromophenyl)methyl-cyclopentylcarbamoyl]amino]propanoic acid
CID 122018494
2-[[2-(2-bromophenyl)acetyl]-cyclopropylamino]acetic acid
CID 119194508
3-[(2-bromophenyl)methyl-cyclopentylamino]propanoic acid
CID 119994881
2-(3-amino-1,2,4-triazol-1-yl)-N-[(2-bromophenyl)methyl]-N-cyclopropylacetamide
CID 61106358
4-amino-N-[(2-bromophenyl)methyl]-N-cyclopropylbenzamide
CID 60938975
2-amino-N-[(2-bromophenyl)methyl]-N-cyclopropyl-3-methylbutanamide
CID 54870992
(2S)-2-amino-N-[(2-bromophenyl)methyl]-N-cyclopropylpentanamide
CID 93370556

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromophenyl)methyl-cyclopropylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[(2-bromophenyl)methyl-cyclopropylamino]-4-oxobutanoic acid (CID 54875215) is 4-[(2-bromophenyl)methyl-cyclopropylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(2-bromophenyl)methyl-cyclopropylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(2-bromophenyl)methyl-cyclopropylamino]-4-oxobutanoic acid is O=C(O)CCC(=O)N(Cc1ccccc1Br)C1CC1.
What is the InChIKey of 4-[(2-bromophenyl)methyl-cyclopropylamino]-4-oxobutanoic acid?
The InChIKey is YXPNGPOVZNJHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO3/c15-12-4-2-1-3-10(12)9-16(11-5-6-11)13(17)7-8-14(18)19/h1-4,11H,5-9H2,(H,18,19).
What are the key properties of 4-[(2-bromophenyl)methyl-cyclopropylamino]-4-oxobutanoic acid?
4-[(2-bromophenyl)methyl-cyclopropylamino]-4-oxobutanoic acid has a molecular weight of 326.19 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromophenyl)methyl-cyclopropylamino]-4-oxobutanoic acid is sourced from PubChem (CID 54875215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).