2-[(4-bromo-3-chlorophenyl)carbamoyl]-3,3-dimethylbutanoic acid

C13H15BrClNO3 — CID 107615349

IUPAC2-[(4-bromo-3-chlorophenyl)carbamoyl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)C(=O)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C13H15BrClNO3/c1-13(2,3)10(12(18)19)11(17)16-7-4-5-8(14)9(15)6-7/h4-6,10H,1-3H3,(H,16,17)(H,18,19)
InChIKeyKETYYWGIGSIGNQ-UHFFFAOYSA-N
MW348.62 g/mol
LogP3.79
Rot. Bonds3

About 2-[(4-bromo-3-chlorophenyl)carbamoyl]-3,3-dimethylbutanoic acid

2-[(4-bromo-3-chlorophenyl)carbamoyl]-3,3-dimethylbutanoic acid (PubChem CID 107615349) has the molecular formula C13H15BrClNO3 and a molecular weight of 348.62 g/mol. Its IUPAC name is 2-[(4-bromo-3-chlorophenyl)carbamoyl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(4-bromo-3-chlorophenyl)carbamoyl]-3,3-dimethylbutanoic acid
PubChem CID107615349
Molecular FormulaC13H15BrClNO3
Molecular Weight348.62 g/mol
Exact Mass346.99
IUPAC Name2-[(4-bromo-3-chlorophenyl)carbamoyl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)C(=O)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C13H15BrClNO3/c1-13(2,3)10(12(18)19)11(17)16-7-4-5-8(14)9(15)6-7/h4-6,10H,1-3H3,(H,16,17)(H,18,19)
InChIKeyKETYYWGIGSIGNQ-UHFFFAOYSA-N
XLogP3.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.62
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[(4-bromo-3-chlorophenyl)carbamoyl]-3,3-dimethylbutanoic 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-(4-bromo-3-chlorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide
CID 107615226
2-[[4-(hydroxymethyl)phenyl]carbamoyl]-3,3-dimethylbutanoic acid
CID 116537436
2-[(2-bromophenyl)carbamoyl]-3,3-dimethylbutanoic acid
CID 116536665
N-(4-bromo-3-chlorophenyl)-2-cyano-2-methylpropanamide
CID 103824740
3,3-dimethyl-2-[(6-methyl-3-pyridinyl)carbamoyl]butanoic acid
CID 116537364
N-(4-bromo-3-chlorophenyl)-2-cyanopentanamide
CID 107620353
N-(4-bromo-3-chlorophenyl)-3-methoxy-3-methylbutanamide
CID 107143639
2-amino-N-(3,4-dichlorophenyl)-3,3-dimethylbutanamide
CID 70963721
N-[4-[(4-bromo-3-chlorophenyl)carbamothioylamino]phenyl]acetamide
CID 15954823
ethyl 2-[(3-chloro-4-fluorophenyl)carbamoyl]-3,3-dimethylbutanoate
CID 116537724
N-(4-bromo-3-chlorophenyl)-2-hydrazinyl-2-oxoacetamide
CID 107615247
tert-butyl N-[2-[(4-bromo-3-chloroanilino)methyl]-3-methylbutyl]carbamate
CID 107619297

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-chlorophenyl)carbamoyl]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[(4-bromo-3-chlorophenyl)carbamoyl]-3,3-dimethylbutanoic acid (CID 107615349) is 2-[(4-bromo-3-chlorophenyl)carbamoyl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(4-bromo-3-chlorophenyl)carbamoyl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(4-bromo-3-chlorophenyl)carbamoyl]-3,3-dimethylbutanoic acid is CC(C)(C)C(C(=O)O)C(=O)Nc1ccc(Br)c(Cl)c1.
What is the InChIKey of 2-[(4-bromo-3-chlorophenyl)carbamoyl]-3,3-dimethylbutanoic acid?
The InChIKey is KETYYWGIGSIGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNO3/c1-13(2,3)10(12(18)19)11(17)16-7-4-5-8(14)9(15)6-7/h4-6,10H,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 2-[(4-bromo-3-chlorophenyl)carbamoyl]-3,3-dimethylbutanoic acid?
2-[(4-bromo-3-chlorophenyl)carbamoyl]-3,3-dimethylbutanoic acid has a molecular weight of 348.62 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-chlorophenyl)carbamoyl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 107615349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).