1-(4-carbamoyl-3-chloroanilino)cyclobutane-1-carboxylic acid

C12H13ClN2O3 — CID 81165128

IUPAC1-(4-carbamoyl-3-chloroanilino)cyclobutane-1-carboxylic acid
SMILESNC(=O)c1ccc(NC2(C(=O)O)CCC2)cc1Cl
InChIInChI=1S/C12H13ClN2O3/c13-9-6-7(2-3-8(9)10(14)16)15-12(11(17)18)4-1-5-12/h2-3,6,15H,1,4-5H2,(H2,14,16)(H,17,18)
InChIKeyNXXDOUYGYQTVRN-UHFFFAOYSA-N
MW268.70 g/mol
LogP1.86
Rot. Bonds4

About 1-(4-carbamoyl-3-chloroanilino)cyclobutane-1-carboxylic acid

1-(4-carbamoyl-3-chloroanilino)cyclobutane-1-carboxylic acid (PubChem CID 81165128) has the molecular formula C12H13ClN2O3 and a molecular weight of 268.70 g/mol. Its IUPAC name is 1-(4-carbamoyl-3-chloroanilino)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-carbamoyl-3-chloroanilino)cyclobutane-1-carboxylic acid
PubChem CID81165128
Molecular FormulaC12H13ClN2O3
Molecular Weight268.70 g/mol
Exact Mass268.06
IUPAC Name1-(4-carbamoyl-3-chloroanilino)cyclobutane-1-carboxylic acid
SMILESNC(=O)c1ccc(NC2(C(=O)O)CCC2)cc1Cl
InChIInChI=1S/C12H13ClN2O3/c13-9-6-7(2-3-8(9)10(14)16)15-12(11(17)18)4-1-5-12/h2-3,6,15H,1,4-5H2,(H2,14,16)(H,17,18)
InChIKeyNXXDOUYGYQTVRN-UHFFFAOYSA-N
XLogP1.86
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-(4-carbamoyl-3-chloroanilino)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

Related Compounds

1-(3-chloro-4-methoxyanilino)cyclopentane-1-carboxylic acid
CID 71564864
1-(2-carbamoyl-5-chloroanilino)cycloheptane-1-carboxylic acid
CID 63082238
1-(5-bromo-2-carbamoylanilino)cyclobutane-1-carboxylic acid
CID 114901144
1-[3-chloro-4-(trifluoromethoxy)anilino]cyclohexane-1-carboxylic acid
CID 171849054
2-chloro-4-(cyclopentylamino)benzamide
CID 43736418
2-(4-carbamoyl-3-chloroanilino)-2-methylpropanoic acid
CID 55153736
5-(4-carbamoyl-3-chloroanilino)-2-chlorobenzoic acid
CID 62945822
1-(2-carbamoyl-5-methylanilino)cyclohexane-1-carboxylic acid
CID 62307058
1-(3-methylanilino)cyclobutane-1-carboxylic acid
CID 62389633
4-(4-carbamoyl-3-chloroanilino)butanoic acid
CID 62945162
1-(2-carbamoylanilino)cyclohexane-1-carboxylic acid
CID 61291221
2-chloro-4-(2-methylpropylamino)benzamide
CID 43736438

Frequently Asked Questions

What is the IUPAC name of 1-(4-carbamoyl-3-chloroanilino)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(4-carbamoyl-3-chloroanilino)cyclobutane-1-carboxylic acid (CID 81165128) is 1-(4-carbamoyl-3-chloroanilino)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(4-carbamoyl-3-chloroanilino)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(4-carbamoyl-3-chloroanilino)cyclobutane-1-carboxylic acid is NC(=O)c1ccc(NC2(C(=O)O)CCC2)cc1Cl.
What is the InChIKey of 1-(4-carbamoyl-3-chloroanilino)cyclobutane-1-carboxylic acid?
The InChIKey is NXXDOUYGYQTVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3/c13-9-6-7(2-3-8(9)10(14)16)15-12(11(17)18)4-1-5-12/h2-3,6,15H,1,4-5H2,(H2,14,16)(H,17,18).
What are the key properties of 1-(4-carbamoyl-3-chloroanilino)cyclobutane-1-carboxylic acid?
1-(4-carbamoyl-3-chloroanilino)cyclobutane-1-carboxylic acid has a molecular weight of 268.70 g/mol, XLogP of 1.86, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-carbamoyl-3-chloroanilino)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81165128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).