1-(3-chloro-4-methoxyanilino)cyclopentane-1-carboxylic acid

C13H16ClNO3 — CID 71564864

IUPAC1-(3-chloro-4-methoxyanilino)cyclopentane-1-carboxylic acid
SMILESCOc1ccc(NC2(C(=O)O)CCCC2)cc1Cl
InChIInChI=1S/C13H16ClNO3/c1-18-11-5-4-9(8-10(11)14)15-13(12(16)17)6-2-3-7-13/h4-5,8,15H,2-3,6-7H2,1H3,(H,16,17)
InChIKeyKFBLMFUZLAAMGK-UHFFFAOYSA-N
MW269.73 g/mol
LogP3.16
Rot. Bonds4

About 1-(3-chloro-4-methoxyanilino)cyclopentane-1-carboxylic acid

1-(3-chloro-4-methoxyanilino)cyclopentane-1-carboxylic acid (PubChem CID 71564864) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyanilino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyanilino)cyclopentane-1-carboxylic acid
PubChem CID71564864
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name1-(3-chloro-4-methoxyanilino)cyclopentane-1-carboxylic acid
SMILESCOc1ccc(NC2(C(=O)O)CCCC2)cc1Cl
InChIInChI=1S/C13H16ClNO3/c1-18-11-5-4-9(8-10(11)14)15-13(12(16)17)6-2-3-7-13/h4-5,8,15H,2-3,6-7H2,1H3,(H,16,17)
InChIKeyKFBLMFUZLAAMGK-UHFFFAOYSA-N
XLogP3.16
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[3-chloro-4-(trifluoromethoxy)anilino]cyclohexane-1-carboxylic acid
CID 171849054
1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 43396507
1-[(3-chloro-4-methoxyphenyl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 43172932
N-(3-chloro-4-methoxyphenyl)-1-cyanocyclohexane-1-carboxamide
CID 61458949
1-(4-carbamoyl-3-chloroanilino)cyclobutane-1-carboxylic acid
CID 81165128
2-[1-(aminomethyl)cyclohexyl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 104677385
N-(3-chloro-4-methoxyphenyl)-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide
CID 76919300
N-(3-chloro-4-methoxyphenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxamide
CID 100674752
1-(3-fluoro-4-methylanilino)cyclopentane-1-carboxylic acid
CID 114990350
N-(3-chloro-4-methoxyphenyl)-1-[methyl(phenyl)sulfamoyl]cyclopentane-1-carboxamide
CID 100783442
N-(3-chloro-4-methoxyphenyl)-3-ethylpiperidine-3-carboxamide
CID 63132336
3-(3-chloro-4-methoxyanilino)-2-methyl-3-oxopropanoic acid
CID 83550580

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyanilino)cyclopentane-1-carboxylic acid?
The IUPAC name of 1-(3-chloro-4-methoxyanilino)cyclopentane-1-carboxylic acid (CID 71564864) is 1-(3-chloro-4-methoxyanilino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-4-methoxyanilino)cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(3-chloro-4-methoxyanilino)cyclopentane-1-carboxylic acid is COc1ccc(NC2(C(=O)O)CCCC2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyanilino)cyclopentane-1-carboxylic acid?
The InChIKey is KFBLMFUZLAAMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-18-11-5-4-9(8-10(11)14)15-13(12(16)17)6-2-3-7-13/h4-5,8,15H,2-3,6-7H2,1H3,(H,16,17).
What are the key properties of 1-(3-chloro-4-methoxyanilino)cyclopentane-1-carboxylic acid?
1-(3-chloro-4-methoxyanilino)cyclopentane-1-carboxylic acid has a molecular weight of 269.73 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyanilino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 71564864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).