3-[4-(cyclopropylcarbamoyl)-3-fluorophenyl]prop-2-enoic acid

C13H12FNO3 — CID 54971392

IUPAC3-[4-(cyclopropylcarbamoyl)-3-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(C(=O)NC2CC2)c(F)c1
InChIInChI=1S/C13H12FNO3/c14-11-7-8(2-6-12(16)17)1-5-10(11)13(18)15-9-3-4-9/h1-2,5-7,9H,3-4H2,(H,15,18)(H,16,17)
InChIKeyYIPSXYKYQHLERY-UHFFFAOYSA-N
MW249.24 g/mol
LogP1.82
Rot. Bonds4

About 3-[4-(cyclopropylcarbamoyl)-3-fluorophenyl]prop-2-enoic acid

3-[4-(cyclopropylcarbamoyl)-3-fluorophenyl]prop-2-enoic acid (PubChem CID 54971392) has the molecular formula C13H12FNO3 and a molecular weight of 249.24 g/mol. Its IUPAC name is 3-[4-(cyclopropylcarbamoyl)-3-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(cyclopropylcarbamoyl)-3-fluorophenyl]prop-2-enoic acid
PubChem CID54971392
Molecular FormulaC13H12FNO3
Molecular Weight249.24 g/mol
Exact Mass249.08
IUPAC Name3-[4-(cyclopropylcarbamoyl)-3-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(C(=O)NC2CC2)c(F)c1
InChIInChI=1S/C13H12FNO3/c14-11-7-8(2-6-12(16)17)1-5-10(11)13(18)15-9-3-4-9/h1-2,5-7,9H,3-4H2,(H,15,18)(H,16,17)
InChIKeyYIPSXYKYQHLERY-UHFFFAOYSA-N
XLogP1.82
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[4-(cyclopropylcarbamoyl)-3-fluorophenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[3-fluoro-4-(3-fluoropropylcarbamoyl)phenyl]prop-2-enoic acid
CID 114267138
(E)-3-[3-(cyclopropylcarbamoyl)phenyl]prop-2-enoic acid
CID 94231046
(E)-3-[4-[cyclopropyl(methyl)carbamoyl]-3-fluorophenyl]prop-2-enoic acid
CID 109375168
3-[4-(cyclobutylcarbamoyl)phenyl]prop-2-enoic acid
CID 76943368
N-cyclobutyl-2,4-difluorobenzamide
CID 70247338
3-[3-fluoro-4-(hexan-3-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 76934580
N-(4-aminocyclohexyl)-4-chloro-2-fluorobenzamide
CID 62313125
4-bromo-2-fluoro-N-(4-hydroxycyclohexyl)benzamide
CID 24694578
4-chloro-N-cycloheptyl-2-fluorobenzamide
CID 26002204
3-[5-(cyclopropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 54974848
N-(4-aminocyclohexyl)-4-bromo-2-fluorobenzamide
CID 55062535
3-[3-(1-cyclopropylethylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid
CID 76906820

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclopropylcarbamoyl)-3-fluorophenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(cyclopropylcarbamoyl)-3-fluorophenyl]prop-2-enoic acid (CID 54971392) is 3-[4-(cyclopropylcarbamoyl)-3-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(cyclopropylcarbamoyl)-3-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(cyclopropylcarbamoyl)-3-fluorophenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(C(=O)NC2CC2)c(F)c1.
What is the InChIKey of 3-[4-(cyclopropylcarbamoyl)-3-fluorophenyl]prop-2-enoic acid?
The InChIKey is YIPSXYKYQHLERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO3/c14-11-7-8(2-6-12(16)17)1-5-10(11)13(18)15-9-3-4-9/h1-2,5-7,9H,3-4H2,(H,15,18)(H,16,17).
What are the key properties of 3-[4-(cyclopropylcarbamoyl)-3-fluorophenyl]prop-2-enoic acid?
3-[4-(cyclopropylcarbamoyl)-3-fluorophenyl]prop-2-enoic acid has a molecular weight of 249.24 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclopropylcarbamoyl)-3-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 54971392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).