1-[(3-fluoro-4-methylphenyl)carbamoyl]cyclobutane-1-carboxylic acid

C13H14FNO3 — CID 62096062

IUPAC1-[(3-fluoro-4-methylphenyl)carbamoyl]cyclobutane-1-carboxylic acid
SMILESCc1ccc(NC(=O)C2(C(=O)O)CCC2)cc1F
InChIInChI=1S/C13H14FNO3/c1-8-3-4-9(7-10(8)14)15-11(16)13(12(17)18)5-2-6-13/h3-4,7H,2,5-6H2,1H3,(H,15,16)(H,17,18)
InChIKeyYBRKWWFNSHZJDB-UHFFFAOYSA-N
MW251.26 g/mol
LogP2.33
Rot. Bonds3

About 1-[(3-fluoro-4-methylphenyl)carbamoyl]cyclobutane-1-carboxylic acid

1-[(3-fluoro-4-methylphenyl)carbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 62096062) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is 1-[(3-fluoro-4-methylphenyl)carbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3-fluoro-4-methylphenyl)carbamoyl]cyclobutane-1-carboxylic acid
PubChem CID62096062
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Name1-[(3-fluoro-4-methylphenyl)carbamoyl]cyclobutane-1-carboxylic acid
SMILESCc1ccc(NC(=O)C2(C(=O)O)CCC2)cc1F
InChIInChI=1S/C13H14FNO3/c1-8-3-4-9(7-10(8)14)15-11(16)13(12(17)18)5-2-6-13/h3-4,7H,2,5-6H2,1H3,(H,15,16)(H,17,18)
InChIKeyYBRKWWFNSHZJDB-UHFFFAOYSA-N
XLogP2.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 52.33
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-amino-N-(3-fluoro-4-methylphenyl)cyclopropane-1-carboxamide
CID 65465257
methyl 1-[(3,4-difluorophenyl)carbamoyl]cyclobutane-1-carboxylate
CID 115184233
1-amino-N-(3-fluoro-4-methylphenyl)-3-methylcyclohexane-1-carboxamide
CID 64548793
1-(3-fluoro-4-methylanilino)cyclopentane-1-carboxylic acid
CID 114990350
1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-(3-fluoro-4-methylphenyl)cyclohexane-1-carboxamide
CID 88600403
2,2-dichloro-N-(3-fluoro-4-methylphenyl)-1-methylcyclopropane-1-carboxamide
CID 42910477
N-(3-fluoro-4-methylphenyl)-3-methyloxetane-3-carboxamide
CID 172576185
1-[(2-methyl-4-pyridinyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 79240228
N-(3-fluoro-4-methylphenyl)-1-(2-methylphenyl)cyclopropane-1-carboxamide
CID 155944841
N-(3-fluoro-4-methylphenyl)-3-methylpyrrolidine-3-carboxamide
CID 55165517
1-(2,3-dihydro-1H-inden-5-ylcarbamoyl)cyclobutane-1-carboxylic acid
CID 62095213
(5S,7R)-3-bromo-N-(3-fluoro-4-methylphenyl)adamantane-1-carboxamide
CID 7778661

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-methylphenyl)carbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[(3-fluoro-4-methylphenyl)carbamoyl]cyclobutane-1-carboxylic acid (CID 62096062) is 1-[(3-fluoro-4-methylphenyl)carbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[(3-fluoro-4-methylphenyl)carbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[(3-fluoro-4-methylphenyl)carbamoyl]cyclobutane-1-carboxylic acid is Cc1ccc(NC(=O)C2(C(=O)O)CCC2)cc1F.
What is the InChIKey of 1-[(3-fluoro-4-methylphenyl)carbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is YBRKWWFNSHZJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3/c1-8-3-4-9(7-10(8)14)15-11(16)13(12(17)18)5-2-6-13/h3-4,7H,2,5-6H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 1-[(3-fluoro-4-methylphenyl)carbamoyl]cyclobutane-1-carboxylic acid?
1-[(3-fluoro-4-methylphenyl)carbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 251.26 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-methylphenyl)carbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 62096062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).