4-(3-acetylanilino)-4-oxobutanoate

C12H12NO4- — CID 3285979

IUPAC4-(3-acetylanilino)-4-oxobutanoate
SMILESCC(=O)c1cccc(NC(=O)CCC(=O)[O-])c1
InChIInChI=1S/C12H13NO4/c1-8(14)9-3-2-4-10(7-9)13-11(15)5-6-12(16)17/h2-4,7H,5-6H2,1H3,(H,13,15)(H,16,17)/p-1
InChIKeyNORCWPAHFOSSOP-UHFFFAOYSA-M
MW234.23 g/mol
LogP0.36
Rot. Bonds5

About 4-(3-acetylanilino)-4-oxobutanoate

4-(3-acetylanilino)-4-oxobutanoate (PubChem CID 3285979) has the molecular formula C12H12NO4- and a molecular weight of 234.23 g/mol. Its IUPAC name is 4-(3-acetylanilino)-4-oxobutanoate.

Molecular Properties

Compound Name4-(3-acetylanilino)-4-oxobutanoate
PubChem CID3285979
Molecular FormulaC12H12NO4-
Molecular Weight234.23 g/mol
Exact Mass234.08
IUPAC Name4-(3-acetylanilino)-4-oxobutanoate
SMILESCC(=O)c1cccc(NC(=O)CCC(=O)[O-])c1
InChIInChI=1S/C12H13NO4/c1-8(14)9-3-2-4-10(7-9)13-11(15)5-6-12(16)17/h2-4,7H,5-6H2,1H3,(H,13,15)(H,16,17)/p-1
InChIKeyNORCWPAHFOSSOP-UHFFFAOYSA-M
XLogP0.36
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-acetylphenyl)propanamide
CID 903063
4-[3-[(2-methylphenyl)carbamoyl]anilino]-4-oxobutanoate
CID 5106256
4-(3-methylsulfanylanilino)-4-oxobutanoate
CID 4085618
3-(butanoylamino)benzoate
CID 5092431
N-(3-acetylphenyl)-3-(3-methyldiazirin-3-yl)propanamide
CID 171998329
N-(3-acetylphenyl)-3-(4-methylphenyl)propanamide
CID 17360048
N,N'-bis[3-(dimethylcarbamoyl)phenyl]butanediamide
CID 17232267
N-(3-acetylphenyl)-3-phenylsulfanylpropanamide
CID 1322631
N-(3-acetylphenyl)-3-(4-chlorophenyl)propanamide
CID 19220931
N-(3-acetylphenyl)octanamide;ethane;molecular hydrogen
CID 170791141
N-(3-acetylphenyl)-3-(pentylamino)propanamide
CID 109032280
trans-(1R,2R)-N-[3-(3-acetylanilino)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 39895698

Frequently Asked Questions

What is the IUPAC name of 4-(3-acetylanilino)-4-oxobutanoate?
The IUPAC name of 4-(3-acetylanilino)-4-oxobutanoate (CID 3285979) is 4-(3-acetylanilino)-4-oxobutanoate.
What is the SMILES notation for 4-(3-acetylanilino)-4-oxobutanoate?
The canonical SMILES for 4-(3-acetylanilino)-4-oxobutanoate is CC(=O)c1cccc(NC(=O)CCC(=O)[O-])c1.
What is the InChIKey of 4-(3-acetylanilino)-4-oxobutanoate?
The InChIKey is NORCWPAHFOSSOP-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13NO4/c1-8(14)9-3-2-4-10(7-9)13-11(15)5-6-12(16)17/h2-4,7H,5-6H2,1H3,(H,13,15)(H,16,17)/p-1.
What are the key properties of 4-(3-acetylanilino)-4-oxobutanoate?
4-(3-acetylanilino)-4-oxobutanoate has a molecular weight of 234.23 g/mol, XLogP of 0.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetylanilino)-4-oxobutanoate is sourced from PubChem (CID 3285979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).