1-[methyl-(2-methylphenyl)carbamoyl]cyclobutane-1-carboxylic acid

C14H17NO3 — CID 62097503

IUPAC1-[methyl-(2-methylphenyl)carbamoyl]cyclobutane-1-carboxylic acid
SMILESCc1ccccc1N(C)C(=O)C1(C(=O)O)CCC1
InChIInChI=1S/C14H17NO3/c1-10-6-3-4-7-11(10)15(2)12(16)14(13(17)18)8-5-9-14/h3-4,6-7H,5,8-9H2,1-2H3,(H,17,18)
InChIKeyPOXYVLDWGHLSGE-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.21
Rot. Bonds3

About 1-[methyl-(2-methylphenyl)carbamoyl]cyclobutane-1-carboxylic acid

1-[methyl-(2-methylphenyl)carbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 62097503) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 1-[methyl-(2-methylphenyl)carbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[methyl-(2-methylphenyl)carbamoyl]cyclobutane-1-carboxylic acid
PubChem CID62097503
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name1-[methyl-(2-methylphenyl)carbamoyl]cyclobutane-1-carboxylic acid
SMILESCc1ccccc1N(C)C(=O)C1(C(=O)O)CCC1
InChIInChI=1S/C14H17NO3/c1-10-6-3-4-7-11(10)15(2)12(16)14(13(17)18)8-5-9-14/h3-4,6-7H,5,8-9H2,1-2H3,(H,17,18)
InChIKeyPOXYVLDWGHLSGE-UHFFFAOYSA-N
XLogP2.21
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
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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Frequently Asked Questions

What is the IUPAC name of 1-[methyl-(2-methylphenyl)carbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[methyl-(2-methylphenyl)carbamoyl]cyclobutane-1-carboxylic acid (CID 62097503) is 1-[methyl-(2-methylphenyl)carbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[methyl-(2-methylphenyl)carbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[methyl-(2-methylphenyl)carbamoyl]cyclobutane-1-carboxylic acid is Cc1ccccc1N(C)C(=O)C1(C(=O)O)CCC1.
What is the InChIKey of 1-[methyl-(2-methylphenyl)carbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is POXYVLDWGHLSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-10-6-3-4-7-11(10)15(2)12(16)14(13(17)18)8-5-9-14/h3-4,6-7H,5,8-9H2,1-2H3,(H,17,18).
What are the key properties of 1-[methyl-(2-methylphenyl)carbamoyl]cyclobutane-1-carboxylic acid?
1-[methyl-(2-methylphenyl)carbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 247.29 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl-(2-methylphenyl)carbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 62097503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).