1-[2-(4-fluoro-3-methylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid

C14H16FNO3 — CID 115181931

IUPAC1-[2-(4-fluoro-3-methylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(CCNC(=O)C2(C(=O)O)CC2)ccc1F
InChIInChI=1S/C14H16FNO3/c1-9-8-10(2-3-11(9)15)4-7-16-12(17)14(5-6-14)13(18)19/h2-3,8H,4-7H2,1H3,(H,16,17)(H,18,19)
InChIKeyPEAHNSDBJNGWEM-UHFFFAOYSA-N
MW265.28 g/mol
LogP1.66
Rot. Bonds5

About 1-[2-(4-fluoro-3-methylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid

1-[2-(4-fluoro-3-methylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 115181931) has the molecular formula C14H16FNO3 and a molecular weight of 265.28 g/mol. Its IUPAC name is 1-[2-(4-fluoro-3-methylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-fluoro-3-methylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID115181931
Molecular FormulaC14H16FNO3
Molecular Weight265.28 g/mol
Exact Mass265.11
IUPAC Name1-[2-(4-fluoro-3-methylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(CCNC(=O)C2(C(=O)O)CC2)ccc1F
InChIInChI=1S/C14H16FNO3/c1-9-8-10(2-3-11(9)15)4-7-16-12(17)14(5-6-14)13(18)19/h2-3,8H,4-7H2,1H3,(H,16,17)(H,18,19)
InChIKeyPEAHNSDBJNGWEM-UHFFFAOYSA-N
XLogP1.66
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 51.66
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-(3,4-dimethoxyphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 62096402
N-[2-(4-fluoro-3-methylphenyl)ethyl]-2-hydroxyacetamide
CID 115140036
1-[2-(4-fluoro-3-methylphenyl)ethyl]-3-methylurea
CID 115169314
1-[2-(3-methylphenyl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 62314860
N-[2-(3,4-dimethylphenyl)ethyl]-1-(hydroxymethyl)cyclopropane-1-carboxamide
CID 115182374
1-[2-(1H-pyrrol-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 115181937
4-amino-N-[2-(4-fluoro-3-methylphenyl)ethyl]-4-methylpentanamide
CID 115157607
1-[(4-fluoro-3-methylphenyl)methyl]cyclopentane-1-carboxylic acid
CID 82291603
1-N'-(3,4-difluorophenyl)-1-N-[2-(4-methoxyphenyl)ethyl]cyclopropane-1,1-dicarboxamide
CID 108977809
N-[2-(4-fluoro-3-methylphenyl)ethyl]-3,5-dimethoxybenzamide
CID 110787364
1-N-[2-(3-chlorophenyl)ethyl]-1-N'-[2-(2-fluorophenyl)ethyl]cyclopropane-1,1-dicarboxamide
CID 108977360
2-[2-(4-fluoro-3-methylphenyl)ethyl]cyclopropane-1-carboxylic acid
CID 83931121

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluoro-3-methylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[2-(4-fluoro-3-methylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid (CID 115181931) is 1-[2-(4-fluoro-3-methylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[2-(4-fluoro-3-methylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[2-(4-fluoro-3-methylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid is Cc1cc(CCNC(=O)C2(C(=O)O)CC2)ccc1F.
What is the InChIKey of 1-[2-(4-fluoro-3-methylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is PEAHNSDBJNGWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO3/c1-9-8-10(2-3-11(9)15)4-7-16-12(17)14(5-6-14)13(18)19/h2-3,8H,4-7H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 1-[2-(4-fluoro-3-methylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
1-[2-(4-fluoro-3-methylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 265.28 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluoro-3-methylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115181931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).