4-anilino-2-cyclopropyl-4-oxobutanoic acid

C13H15NO3 — CID 165476532

IUPAC4-anilino-2-cyclopropyl-4-oxobutanoic acid
SMILESO=C(CC(C(=O)O)C1CC1)Nc1ccccc1
InChIInChI=1S/C13H15NO3/c15-12(14-10-4-2-1-3-5-10)8-11(13(16)17)9-6-7-9/h1-5,9,11H,6-8H2,(H,14,15)(H,16,17)
InChIKeyZQKBCEFZPBQGPE-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.13
Rot. Bonds5

About 4-anilino-2-cyclopropyl-4-oxobutanoic acid

4-anilino-2-cyclopropyl-4-oxobutanoic acid (PubChem CID 165476532) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 4-anilino-2-cyclopropyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-anilino-2-cyclopropyl-4-oxobutanoic acid
PubChem CID165476532
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name4-anilino-2-cyclopropyl-4-oxobutanoic acid
SMILESO=C(CC(C(=O)O)C1CC1)Nc1ccccc1
InChIInChI=1S/C13H15NO3/c15-12(14-10-4-2-1-3-5-10)8-11(13(16)17)9-6-7-9/h1-5,9,11H,6-8H2,(H,14,15)(H,16,17)
InChIKeyZQKBCEFZPBQGPE-UHFFFAOYSA-N
XLogP2.13
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-cyclopropyl-N,5-diphenylpent-4-ynamide
CID 68501652
N-(2-anilino-2-oxoethyl)-3-cyclopropyl-3-phenylpropanamide
CID 110304551
2-cyclopropyl-N-phenylacetamide
CID 60753326
3-(cyclopentylamino)-N-phenylbutanamide
CID 113218911
(3S)-3,4-dimethyl-N-phenylpentanamide
CID 102017324
(3R)-3-chloro-N-phenylbutanamide
CID 94188827
(2S)-4-(4-fluoroanilino)-4-oxo-2-[(2R)-oxolan-2-yl]butanoic acid
CID 7283075
(2S)-4-(4-methylanilino)-4-oxo-2-[(2S)-oxolan-2-yl]butanoic acid
CID 791020
2-[(2-cyclopropyl-2-hydroxyethyl)-methylamino]-N-phenylacetamide
CID 111858641
4,4,4-trichloro-3-hydroxy-N-phenylbutanamide
CID 5000265
2-bromo-2-cyclopropyl-N-phenylacetamide
CID 57176041
2-[(4-anilino-4-oxobutan-2-yl)amino]propanoic acid
CID 114244259

Frequently Asked Questions

What is the IUPAC name of 4-anilino-2-cyclopropyl-4-oxobutanoic acid?
The IUPAC name of 4-anilino-2-cyclopropyl-4-oxobutanoic acid (CID 165476532) is 4-anilino-2-cyclopropyl-4-oxobutanoic acid.
What is the SMILES notation for 4-anilino-2-cyclopropyl-4-oxobutanoic acid?
The canonical SMILES for 4-anilino-2-cyclopropyl-4-oxobutanoic acid is O=C(CC(C(=O)O)C1CC1)Nc1ccccc1.
What is the InChIKey of 4-anilino-2-cyclopropyl-4-oxobutanoic acid?
The InChIKey is ZQKBCEFZPBQGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c15-12(14-10-4-2-1-3-5-10)8-11(13(16)17)9-6-7-9/h1-5,9,11H,6-8H2,(H,14,15)(H,16,17).
What are the key properties of 4-anilino-2-cyclopropyl-4-oxobutanoic acid?
4-anilino-2-cyclopropyl-4-oxobutanoic acid has a molecular weight of 233.27 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-2-cyclopropyl-4-oxobutanoic acid is sourced from PubChem (CID 165476532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).