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

C14H17ClN2O3 — CID 115445346

IUPAC1-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
SMILESCc1ccc(NC(=O)NCC2(C(=O)O)CCC2)cc1Cl
InChIInChI=1S/C14H17ClN2O3/c1-9-3-4-10(7-11(9)15)17-13(20)16-8-14(12(18)19)5-2-6-14/h3-4,7H,2,5-6,8H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeySTWVKPQKYUZVFO-UHFFFAOYSA-N
MW296.75 g/mol
LogP3.02
Rot. Bonds4

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

1-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid (PubChem CID 115445346) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is 1-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
PubChem CID115445346
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC Name1-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
SMILESCc1ccc(NC(=O)NCC2(C(=O)O)CCC2)cc1Cl
InChIInChI=1S/C14H17ClN2O3/c1-9-3-4-10(7-11(9)15)17-13(20)16-8-14(12(18)19)5-2-6-14/h3-4,7H,2,5-6,8H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeySTWVKPQKYUZVFO-UHFFFAOYSA-N
XLogP3.02
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[(3,4-dimethylphenyl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115433949
1-[[(2,5-dichloro-4-methylphenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 104727751
1-[[(4-chloro-3-fluorophenyl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115434138
1-[(3-chloro-4-methylphenyl)carbamoylamino]cyclobutane-1-carboxylic acid
CID 81164066
1-(3-chloro-4-methylphenyl)-3-[(4-hydroxyoxan-4-yl)methyl]urea
CID 78929604
1-[[(4-acetylphenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115445330
1-(3-chloro-4-methylphenyl)-3-(3-oxobutyl)urea
CID 108894961
1-[[(4-methoxyphenyl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115433087
1-[[(4-bromo-2,6-dichlorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115446329
1-[[(3,5-dichlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 113312361
1-[[(4-iodophenyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 115436676
7-[(3-chloro-4-methylphenyl)carbamoylamino]heptanoic acid
CID 43515072

Frequently Asked Questions

What is the IUPAC name of 1-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid (CID 115445346) is 1-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid is Cc1ccc(NC(=O)NCC2(C(=O)O)CCC2)cc1Cl.
What is the InChIKey of 1-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is STWVKPQKYUZVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3/c1-9-3-4-10(7-11(9)15)17-13(20)16-8-14(12(18)19)5-2-6-14/h3-4,7H,2,5-6,8H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 1-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid?
1-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 296.75 g/mol, XLogP of 3.02, 4 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]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 115445346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).