1-[2-(3-methylphenyl)ethylcarbamoyl]cyclobutane-1-carboxylic acid

C15H19NO3 — CID 62314860

IUPAC1-[2-(3-methylphenyl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
SMILESCc1cccc(CCNC(=O)C2(C(=O)O)CCC2)c1
InChIInChI=1S/C15H19NO3/c1-11-4-2-5-12(10-11)6-9-16-13(17)15(14(18)19)7-3-8-15/h2,4-5,10H,3,6-9H2,1H3,(H,16,17)(H,18,19)
InChIKeyKRYWHNSXWBIJRP-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.91
Rot. Bonds5

About 1-[2-(3-methylphenyl)ethylcarbamoyl]cyclobutane-1-carboxylic acid

1-[2-(3-methylphenyl)ethylcarbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 62314860) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 1-[2-(3-methylphenyl)ethylcarbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-methylphenyl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
PubChem CID62314860
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name1-[2-(3-methylphenyl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
SMILESCc1cccc(CCNC(=O)C2(C(=O)O)CCC2)c1
InChIInChI=1S/C15H19NO3/c1-11-4-2-5-12(10-11)6-9-16-13(17)15(14(18)19)7-3-8-15/h2,4-5,10H,3,6-9H2,1H3,(H,16,17)(H,18,19)
InChIKeyKRYWHNSXWBIJRP-UHFFFAOYSA-N
XLogP1.91
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-carbamothioyl-N-[2-(3-methylphenyl)ethyl]cyclopentane-1-carboxamide
CID 62313942
1-[(3-methylphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 62096961
1-cyano-N-[2-(3-methylphenyl)ethyl]cyclobutane-1-carboxamide
CID 78994342
1-[[2-(3-methylphenyl)ethylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115446754
1-[2-(3-methylphenyl)ethylamino]cyclopentane-1-carboxylic acid
CID 114999787
1-[2-(4-fluoro-3-methylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 115181931
1-(aminomethyl)-4-methyl-N-[2-(3-methylphenyl)ethyl]cyclohexane-1-carboxamide
CID 115442067
1-N-[2-(3-methoxyphenyl)ethyl]-1-N'-(3-methylphenyl)cyclopropane-1,1-dicarboxamide
CID 108977662
1-N,1-N'-bis[(3-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108975048
1-[4-(3-methylphenyl)piperazine-1-carbonyl]-N-(2-phenylethyl)cyclopropane-1-carboxamide
CID 108977101
1-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 62096402
2-(1-aminocyclohexyl)-N-[2-(3-methylphenyl)ethyl]acetamide
CID 64679676

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylphenyl)ethylcarbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[2-(3-methylphenyl)ethylcarbamoyl]cyclobutane-1-carboxylic acid (CID 62314860) is 1-[2-(3-methylphenyl)ethylcarbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[2-(3-methylphenyl)ethylcarbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[2-(3-methylphenyl)ethylcarbamoyl]cyclobutane-1-carboxylic acid is Cc1cccc(CCNC(=O)C2(C(=O)O)CCC2)c1.
What is the InChIKey of 1-[2-(3-methylphenyl)ethylcarbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is KRYWHNSXWBIJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-11-4-2-5-12(10-11)6-9-16-13(17)15(14(18)19)7-3-8-15/h2,4-5,10H,3,6-9H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 1-[2-(3-methylphenyl)ethylcarbamoyl]cyclobutane-1-carboxylic acid?
1-[2-(3-methylphenyl)ethylcarbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 261.32 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylphenyl)ethylcarbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 62314860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).