1-[(3-fluoro-2-methylphenyl)carbamoyl]cyclopropane-1-carboxylic acid

C12H12FNO3 — CID 62096644

IUPAC1-[(3-fluoro-2-methylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCc1c(F)cccc1NC(=O)C1(C(=O)O)CC1
InChIInChI=1S/C12H12FNO3/c1-7-8(13)3-2-4-9(7)14-10(15)12(5-6-12)11(16)17/h2-4H,5-6H2,1H3,(H,14,15)(H,16,17)
InChIKeyJMAXRAPWPKZKIY-UHFFFAOYSA-N
MW237.23 g/mol
LogP1.94
Rot. Bonds3

About 1-[(3-fluoro-2-methylphenyl)carbamoyl]cyclopropane-1-carboxylic acid

1-[(3-fluoro-2-methylphenyl)carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 62096644) has the molecular formula C12H12FNO3 and a molecular weight of 237.23 g/mol. Its IUPAC name is 1-[(3-fluoro-2-methylphenyl)carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3-fluoro-2-methylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID62096644
Molecular FormulaC12H12FNO3
Molecular Weight237.23 g/mol
Exact Mass237.08
IUPAC Name1-[(3-fluoro-2-methylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCc1c(F)cccc1NC(=O)C1(C(=O)O)CC1
InChIInChI=1S/C12H12FNO3/c1-7-8(13)3-2-4-9(7)14-10(15)12(5-6-12)11(16)17/h2-4H,5-6H2,1H3,(H,14,15)(H,16,17)
InChIKeyJMAXRAPWPKZKIY-UHFFFAOYSA-N
XLogP1.94
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 51.94
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-[(2,3-difluorophenyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 62095401
N-(3-fluoro-2-methylphenyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 76921065
1-(aminomethyl)-N-(3-fluoro-2-methylphenyl)-4-methylcyclohexane-1-carboxamide
CID 115441999
1-N'-(2-fluorophenyl)-1-N-(3-methylphenyl)cyclopropane-1,1-dicarboxamide
CID 108980761
1-N'-(2,3-dimethylphenyl)-1-N-(2-methylphenyl)cyclopropane-1,1-dicarboxamide
CID 108980646
1-[(4-methoxy-2,3-dimethylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 115181819
1-N-(3-chloro-2-methylphenyl)-1-N'-(4-chloro-2-methylphenyl)cyclopropane-1,1-dicarboxamide
CID 108982631
2,2-difluoro-N-(3-fluoro-2-methylphenyl)acetamide
CID 103515626
1-N-(3-chloro-2-methylphenyl)-1-N'-(2,6-dichlorophenyl)cyclopropane-1,1-dicarboxamide
CID 108982670
1-(3-fluoro-2-methylphenyl)-3-[(1-hydroxycyclobutyl)methyl]urea
CID 111521389
1-[(6-methyl-2-pyridinyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62097117
1-[(4-bromo-2,5-difluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 107615292

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-2-methylphenyl)carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(3-fluoro-2-methylphenyl)carbamoyl]cyclopropane-1-carboxylic acid (CID 62096644) is 1-[(3-fluoro-2-methylphenyl)carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(3-fluoro-2-methylphenyl)carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(3-fluoro-2-methylphenyl)carbamoyl]cyclopropane-1-carboxylic acid is Cc1c(F)cccc1NC(=O)C1(C(=O)O)CC1.
What is the InChIKey of 1-[(3-fluoro-2-methylphenyl)carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is JMAXRAPWPKZKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO3/c1-7-8(13)3-2-4-9(7)14-10(15)12(5-6-12)11(16)17/h2-4H,5-6H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 1-[(3-fluoro-2-methylphenyl)carbamoyl]cyclopropane-1-carboxylic acid?
1-[(3-fluoro-2-methylphenyl)carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 237.23 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-2-methylphenyl)carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 62096644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).