1-[(3-chloro-4-methylphenyl)carbamoylamino]cyclobutane-1-carboxylic acid

C13H15ClN2O3 — CID 81164066

IUPAC1-[(3-chloro-4-methylphenyl)carbamoylamino]cyclobutane-1-carboxylic acid
SMILESCc1ccc(NC(=O)NC2(C(=O)O)CCC2)cc1Cl
InChIInChI=1S/C13H15ClN2O3/c1-8-3-4-9(7-10(8)14)15-12(19)16-13(11(17)18)5-2-6-13/h3-4,7H,2,5-6H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyKWFZCWPQZKHKRL-UHFFFAOYSA-N
MW282.73 g/mol
LogP2.78
Rot. Bonds3

About 1-[(3-chloro-4-methylphenyl)carbamoylamino]cyclobutane-1-carboxylic acid

1-[(3-chloro-4-methylphenyl)carbamoylamino]cyclobutane-1-carboxylic acid (PubChem CID 81164066) has the molecular formula C13H15ClN2O3 and a molecular weight of 282.73 g/mol. Its IUPAC name is 1-[(3-chloro-4-methylphenyl)carbamoylamino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chloro-4-methylphenyl)carbamoylamino]cyclobutane-1-carboxylic acid
PubChem CID81164066
Molecular FormulaC13H15ClN2O3
Molecular Weight282.73 g/mol
Exact Mass282.08
IUPAC Name1-[(3-chloro-4-methylphenyl)carbamoylamino]cyclobutane-1-carboxylic acid
SMILESCc1ccc(NC(=O)NC2(C(=O)O)CCC2)cc1Cl
InChIInChI=1S/C13H15ClN2O3/c1-8-3-4-9(7-10(8)14)15-12(19)16-13(11(17)18)5-2-6-13/h3-4,7H,2,5-6H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyKWFZCWPQZKHKRL-UHFFFAOYSA-N
XLogP2.78
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115445346
1-[(4-fluoro-3-methylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 62813931
1-[(4-chloro-3-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61468561
1-[(2-chloro-5-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 107627959
1-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]cyclopropane-1-carboxylic acid
CID 107576432
1-[(2,4-dichlorophenyl)carbamoylamino]cyclobutane-1-carboxylic acid
CID 81160963
N-(3-chloro-4-methylphenyl)-1-phenylcyclobutane-1-carboxamide
CID 110438526
1-amino-N-(3-chloro-4-methylphenyl)cyclopentane-1-carboxamide
CID 60867567
1-(3-chloro-4-hydroxyphenyl)-3-(3-chloro-4-methylphenyl)urea
CID 64787332
1-(3-chloro-4-methylphenyl)-3-(methylamino)urea
CID 126971586
1-[(3-propan-2-ylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 61196688
1-[(4-fluorophenyl)carbamoylamino]cycloheptane-1-carboxylic acid
CID 43163270

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-methylphenyl)carbamoylamino]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[(3-chloro-4-methylphenyl)carbamoylamino]cyclobutane-1-carboxylic acid (CID 81164066) is 1-[(3-chloro-4-methylphenyl)carbamoylamino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[(3-chloro-4-methylphenyl)carbamoylamino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[(3-chloro-4-methylphenyl)carbamoylamino]cyclobutane-1-carboxylic acid is Cc1ccc(NC(=O)NC2(C(=O)O)CCC2)cc1Cl.
What is the InChIKey of 1-[(3-chloro-4-methylphenyl)carbamoylamino]cyclobutane-1-carboxylic acid?
The InChIKey is KWFZCWPQZKHKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3/c1-8-3-4-9(7-10(8)14)15-12(19)16-13(11(17)18)5-2-6-13/h3-4,7H,2,5-6H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 1-[(3-chloro-4-methylphenyl)carbamoylamino]cyclobutane-1-carboxylic acid?
1-[(3-chloro-4-methylphenyl)carbamoylamino]cyclobutane-1-carboxylic acid has a molecular weight of 282.73 g/mol, XLogP of 2.78, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-methylphenyl)carbamoylamino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81164066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).