1-[methyl-[(4-methylphenyl)methyl]carbamoyl]cyclobutane-1-carboxylic acid

C15H19NO3 — CID 62095554

IUPAC1-[methyl-[(4-methylphenyl)methyl]carbamoyl]cyclobutane-1-carboxylic acid
SMILESCc1ccc(CN(C)C(=O)C2(C(=O)O)CCC2)cc1
InChIInChI=1S/C15H19NO3/c1-11-4-6-12(7-5-11)10-16(2)13(17)15(14(18)19)8-3-9-15/h4-7H,3,8-10H2,1-2H3,(H,18,19)
InChIKeyFCTVYIJSVFVCRW-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.21
Rot. Bonds4

About 1-[methyl-[(4-methylphenyl)methyl]carbamoyl]cyclobutane-1-carboxylic acid

1-[methyl-[(4-methylphenyl)methyl]carbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 62095554) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 1-[methyl-[(4-methylphenyl)methyl]carbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[methyl-[(4-methylphenyl)methyl]carbamoyl]cyclobutane-1-carboxylic acid
PubChem CID62095554
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name1-[methyl-[(4-methylphenyl)methyl]carbamoyl]cyclobutane-1-carboxylic acid
SMILESCc1ccc(CN(C)C(=O)C2(C(=O)O)CCC2)cc1
InChIInChI=1S/C15H19NO3/c1-11-4-6-12(7-5-11)10-16(2)13(17)15(14(18)19)8-3-9-15/h4-7H,3,8-10H2,1-2H3,(H,18,19)
InChIKeyFCTVYIJSVFVCRW-UHFFFAOYSA-N
XLogP2.21
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-[methyl-[(4-methylphenyl)methyl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 166815654
1-[(3,4-dimethylphenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 115181912
1-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 43385413
N,4-dimethyl-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 63121399
1-[methyl(1H-pyrrol-3-ylmethyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 115181921
1-[(2-methoxyphenyl)methyl-methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 62095246
1-carbamothioyl-N,3-dimethyl-N-[(4-methylphenyl)methyl]cyclobutane-1-carboxamide
CID 80592106
1-N'-benzyl-1-N-(2,4-dimethylphenyl)-1-N'-methylcyclopropane-1,1-dicarboxamide
CID 108975549
1-[(2,4-dimethylphenyl)-methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 62097338
4-(aminomethyl)-N-methyl-N-[(4-methylphenyl)methyl]oxane-4-carboxamide;hydrochloride
CID 120918448
1-N-benzyl-1-N',1-N'-diethyl-1-N-methylcyclopropane-1,1-dicarboxamide
CID 108975527
N-methyl-1-(methylaminomethyl)-N-(pyridin-4-ylmethyl)cyclobutane-1-carboxamide
CID 115183752

Frequently Asked Questions

What is the IUPAC name of 1-[methyl-[(4-methylphenyl)methyl]carbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[methyl-[(4-methylphenyl)methyl]carbamoyl]cyclobutane-1-carboxylic acid (CID 62095554) is 1-[methyl-[(4-methylphenyl)methyl]carbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[methyl-[(4-methylphenyl)methyl]carbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[methyl-[(4-methylphenyl)methyl]carbamoyl]cyclobutane-1-carboxylic acid is Cc1ccc(CN(C)C(=O)C2(C(=O)O)CCC2)cc1.
What is the InChIKey of 1-[methyl-[(4-methylphenyl)methyl]carbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is FCTVYIJSVFVCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-11-4-6-12(7-5-11)10-16(2)13(17)15(14(18)19)8-3-9-15/h4-7H,3,8-10H2,1-2H3,(H,18,19).
What are the key properties of 1-[methyl-[(4-methylphenyl)methyl]carbamoyl]cyclobutane-1-carboxylic acid?
1-[methyl-[(4-methylphenyl)methyl]carbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 261.32 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl-[(4-methylphenyl)methyl]carbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 62095554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).