3-[3-(1-cyclopropylethylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid

C15H16FNO3 — CID 76906820

IUPAC3-[3-(1-cyclopropylethylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid
SMILESCC(NC(=O)c1cc(C=CC(=O)O)ccc1F)C1CC1
InChIInChI=1S/C15H16FNO3/c1-9(11-4-5-11)17-15(20)12-8-10(2-6-13(12)16)3-7-14(18)19/h2-3,6-9,11H,4-5H2,1H3,(H,17,20)(H,18,19)
InChIKeyICWQNYFYMKAVAM-UHFFFAOYSA-N
MW277.30 g/mol
LogP2.45
Rot. Bonds5

About 3-[3-(1-cyclopropylethylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid

3-[3-(1-cyclopropylethylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid (PubChem CID 76906820) has the molecular formula C15H16FNO3 and a molecular weight of 277.30 g/mol. Its IUPAC name is 3-[3-(1-cyclopropylethylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-(1-cyclopropylethylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid
PubChem CID76906820
Molecular FormulaC15H16FNO3
Molecular Weight277.30 g/mol
Exact Mass277.11
IUPAC Name3-[3-(1-cyclopropylethylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid
SMILESCC(NC(=O)c1cc(C=CC(=O)O)ccc1F)C1CC1
InChIInChI=1S/C15H16FNO3/c1-9(11-4-5-11)17-15(20)12-8-10(2-6-13(12)16)3-7-14(18)19/h2-3,6-9,11H,4-5H2,1H3,(H,17,20)(H,18,19)
InChIKeyICWQNYFYMKAVAM-UHFFFAOYSA-N
XLogP2.45
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-(3,3-dimethylbutan-2-ylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid
CID 104829771
3-[4-fluoro-3-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]phenyl]prop-2-enoic acid
CID 76907046
(E)-3-[3-(ethylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid
CID 94231056
2,5-difluoro-N-(1-piperidin-4-ylethyl)benzamide
CID 43523182
2-fluoro-5-methyl-N-(1-piperidin-4-ylethyl)benzamide
CID 62515843
5-chloro-N-(1-cyclohexylethyl)-2-fluorobenzamide
CID 62405432
N-(1-cyclopropylethyl)-2,3-difluorobenzamide
CID 62648544
3-[4-fluoro-3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 76906310
2-fluoro-N-(1-piperidin-4-ylethyl)benzamide
CID 43523234
3-[4-fluoro-3-(3-methylsulfanylpropylcarbamoyl)phenyl]prop-2-enoic acid
CID 76996669
5-chloro-N-(1-cyclopropylethyl)-2-hydroxybenzamide
CID 43401499
(E)-N-[(1R)-1-cyclopropylethyl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 9478763

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-cyclopropylethylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-(1-cyclopropylethylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid (CID 76906820) is 3-[3-(1-cyclopropylethylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-(1-cyclopropylethylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-(1-cyclopropylethylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid is CC(NC(=O)c1cc(C=CC(=O)O)ccc1F)C1CC1.
What is the InChIKey of 3-[3-(1-cyclopropylethylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid?
The InChIKey is ICWQNYFYMKAVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO3/c1-9(11-4-5-11)17-15(20)12-8-10(2-6-13(12)16)3-7-14(18)19/h2-3,6-9,11H,4-5H2,1H3,(H,17,20)(H,18,19).
What are the key properties of 3-[3-(1-cyclopropylethylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid?
3-[3-(1-cyclopropylethylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid has a molecular weight of 277.30 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-cyclopropylethylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 76906820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).