2-[(4-chlorophenyl)carbamoyl]-2-ethylbutanoic acid

C13H16ClNO3 — CID 24823612

IUPAC2-[(4-chlorophenyl)carbamoyl]-2-ethylbutanoic acid
SMILESCCC(CC)(C(=O)O)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO3/c1-3-13(4-2,12(17)18)11(16)15-10-7-5-9(14)6-8-10/h5-8H,3-4H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyYXBHKKBGDKEARS-UHFFFAOYSA-N
MW269.73 g/mol
LogP3.17
Rot. Bonds5

About 2-[(4-chlorophenyl)carbamoyl]-2-ethylbutanoic acid

2-[(4-chlorophenyl)carbamoyl]-2-ethylbutanoic acid (PubChem CID 24823612) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)carbamoyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[(4-chlorophenyl)carbamoyl]-2-ethylbutanoic acid
PubChem CID24823612
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name2-[(4-chlorophenyl)carbamoyl]-2-ethylbutanoic acid
SMILESCCC(CC)(C(=O)O)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO3/c1-3-13(4-2,12(17)18)11(16)15-10-7-5-9(14)6-8-10/h5-8H,3-4H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyYXBHKKBGDKEARS-UHFFFAOYSA-N
XLogP3.17
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorophenyl)-2,2-dimethylbutanamide
CID 842553
3-(4-chloroanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 10681593
2,2,2-tribromo-N-(4-chlorophenyl)acetamide
CID 10916515
2-(4-chlorophenyl)-2-methyl-N-phenylbutanamide
CID 132525792
N-(4-chlorophenyl)-3,3-dimethylpentanamide
CID 18712252
2-butyl-2-ethyl-N,N'-diphenylpropanediamide
CID 170847638
N-butan-2-yl-N'-(4-chlorophenyl)-2,2-dimethylpropanediamide
CID 108958264
N-(4-chlorophenyl)-N'-(2-ethylphenyl)-2,2-dimethylpropanediamide
CID 108968199
1-(4-chlorophenyl)-3-[(2R)-2-hydroxy-2-methylbutyl]urea
CID 94797935
1-(4-chlorophenyl)-3-(2-hydroxy-2-methylbutyl)urea
CID 47093325
N-(4-acetylphenyl)-N'-(4-chlorophenyl)-2,2-dimethylpropanediamide
CID 108968994
3-(4-chlorophenyl)-3-methyl-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]butanamide
CID 110303514

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)carbamoyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[(4-chlorophenyl)carbamoyl]-2-ethylbutanoic acid (CID 24823612) is 2-[(4-chlorophenyl)carbamoyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[(4-chlorophenyl)carbamoyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[(4-chlorophenyl)carbamoyl]-2-ethylbutanoic acid is CCC(CC)(C(=O)O)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)carbamoyl]-2-ethylbutanoic acid?
The InChIKey is YXBHKKBGDKEARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-3-13(4-2,12(17)18)11(16)15-10-7-5-9(14)6-8-10/h5-8H,3-4H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(4-chlorophenyl)carbamoyl]-2-ethylbutanoic acid?
2-[(4-chlorophenyl)carbamoyl]-2-ethylbutanoic acid has a molecular weight of 269.73 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)carbamoyl]-2-ethylbutanoic acid is sourced from PubChem (CID 24823612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).