3-(4-acetylanilino)cyclobutane-1-carboxylic acid

C13H15NO3 — CID 117027767

IUPAC3-(4-acetylanilino)cyclobutane-1-carboxylic acid
SMILESCC(=O)c1ccc(NC2CC(C(=O)O)C2)cc1
InChIInChI=1S/C13H15NO3/c1-8(15)9-2-4-11(5-3-9)14-12-6-10(7-12)13(16)17/h2-5,10,12,14H,6-7H2,1H3,(H,16,17)
InChIKeyLNGDFZKVUAEEEN-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.16
Rot. Bonds4

About 3-(4-acetylanilino)cyclobutane-1-carboxylic acid

3-(4-acetylanilino)cyclobutane-1-carboxylic acid (PubChem CID 117027767) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 3-(4-acetylanilino)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-(4-acetylanilino)cyclobutane-1-carboxylic acid
PubChem CID117027767
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name3-(4-acetylanilino)cyclobutane-1-carboxylic acid
SMILESCC(=O)c1ccc(NC2CC(C(=O)O)C2)cc1
InChIInChI=1S/C13H15NO3/c1-8(15)9-2-4-11(5-3-9)14-12-6-10(7-12)13(16)17/h2-5,10,12,14H,6-7H2,1H3,(H,16,17)
InChIKeyLNGDFZKVUAEEEN-UHFFFAOYSA-N
XLogP2.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(4-acetylanilino)cyclobutane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylanilino)cyclobutane-1-carboxylic acid?
The IUPAC name of 3-(4-acetylanilino)cyclobutane-1-carboxylic acid (CID 117027767) is 3-(4-acetylanilino)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-(4-acetylanilino)cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-(4-acetylanilino)cyclobutane-1-carboxylic acid is CC(=O)c1ccc(NC2CC(C(=O)O)C2)cc1.
What is the InChIKey of 3-(4-acetylanilino)cyclobutane-1-carboxylic acid?
The InChIKey is LNGDFZKVUAEEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-8(15)9-2-4-11(5-3-9)14-12-6-10(7-12)13(16)17/h2-5,10,12,14H,6-7H2,1H3,(H,16,17).
What are the key properties of 3-(4-acetylanilino)cyclobutane-1-carboxylic acid?
3-(4-acetylanilino)cyclobutane-1-carboxylic acid has a molecular weight of 233.27 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylanilino)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117027767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).