1-[[(3-amino-4-chlorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid

C13H15ClN2O3 — CID 115445882

IUPAC1-[[(3-amino-4-chlorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
SMILESNc1cc(C(=O)NCC2(C(=O)O)CCC2)ccc1Cl
InChIInChI=1S/C13H15ClN2O3/c14-9-3-2-8(6-10(9)15)11(17)16-7-13(12(18)19)4-1-5-13/h2-3,6H,1,4-5,7,15H2,(H,16,17)(H,18,19)
InChIKeyPUQPXIRTBLARJD-UHFFFAOYSA-N
MW282.73 g/mol
LogP1.91
Rot. Bonds4

About 1-[[(3-amino-4-chlorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid

1-[[(3-amino-4-chlorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid (PubChem CID 115445882) has the molecular formula C13H15ClN2O3 and a molecular weight of 282.73 g/mol. Its IUPAC name is 1-[[(3-amino-4-chlorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(3-amino-4-chlorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
PubChem CID115445882
Molecular FormulaC13H15ClN2O3
Molecular Weight282.73 g/mol
Exact Mass282.08
IUPAC Name1-[[(3-amino-4-chlorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
SMILESNc1cc(C(=O)NCC2(C(=O)O)CCC2)ccc1Cl
InChIInChI=1S/C13H15ClN2O3/c14-9-3-2-8(6-10(9)15)11(17)16-7-13(12(18)19)4-1-5-13/h2-3,6H,1,4-5,7,15H2,(H,16,17)(H,18,19)
InChIKeyPUQPXIRTBLARJD-UHFFFAOYSA-N
XLogP1.91
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 1-[[(3-amino-4-chlorobenzoyl)amino]methyl]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-hydroxybenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 115445158
1-[[(4-amino-3,5-dichlorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 82833458
4-[[(4-amino-3-chlorobenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115439858
1-[[(3-chlorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 81362528
1-[[(4-chloro-3-fluorobenzoyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 107998056
1-[[(4-hydroxybenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 115445281
1-[[(3,4-dihydroxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 107728192
1-[[(2,5-dichlorobenzoyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 81369097
1-[(2H-benzotriazole-5-carbonylamino)methyl]cyclobutane-1-carboxylic acid
CID 81362421
4-[[(4-chloro-3-fluorobenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 106703986
1-[(1H-indole-6-carbonylamino)methyl]cyclobutane-1-carboxylic acid
CID 81362162
1-[[[4-(trifluoromethyl)benzoyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 81369259

Frequently Asked Questions

What is the IUPAC name of 1-[[(3-amino-4-chlorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[(3-amino-4-chlorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid (CID 115445882) is 1-[[(3-amino-4-chlorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[(3-amino-4-chlorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[(3-amino-4-chlorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid is Nc1cc(C(=O)NCC2(C(=O)O)CCC2)ccc1Cl.
What is the InChIKey of 1-[[(3-amino-4-chlorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is PUQPXIRTBLARJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3/c14-9-3-2-8(6-10(9)15)11(17)16-7-13(12(18)19)4-1-5-13/h2-3,6H,1,4-5,7,15H2,(H,16,17)(H,18,19).
What are the key properties of 1-[[(3-amino-4-chlorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid?
1-[[(3-amino-4-chlorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 282.73 g/mol, XLogP of 1.91, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3-amino-4-chlorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 115445882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).