3-[4-[2-cyanoethyl(ethyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid

C15H15FN2O3 — CID 76913965

IUPAC3-[4-[2-cyanoethyl(ethyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid
SMILESCCN(CCC#N)C(=O)c1ccc(C=CC(=O)O)c(F)c1
InChIInChI=1S/C15H15FN2O3/c1-2-18(9-3-8-17)15(21)12-5-4-11(13(16)10-12)6-7-14(19)20/h4-7,10H,2-3,9H2,1H3,(H,19,20)
InChIKeyCOTQCVJWAYCBQV-UHFFFAOYSA-N
MW290.29 g/mol
LogP2.30
Rot. Bonds6

About 3-[4-[2-cyanoethyl(ethyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid

3-[4-[2-cyanoethyl(ethyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid (PubChem CID 76913965) has the molecular formula C15H15FN2O3 and a molecular weight of 290.29 g/mol. Its IUPAC name is 3-[4-[2-cyanoethyl(ethyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[2-cyanoethyl(ethyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid
PubChem CID76913965
Molecular FormulaC15H15FN2O3
Molecular Weight290.29 g/mol
Exact Mass290.11
IUPAC Name3-[4-[2-cyanoethyl(ethyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid
SMILESCCN(CCC#N)C(=O)c1ccc(C=CC(=O)O)c(F)c1
InChIInChI=1S/C15H15FN2O3/c1-2-18(9-3-8-17)15(21)12-5-4-11(13(16)10-12)6-7-14(19)20/h4-7,10H,2-3,9H2,1H3,(H,19,20)
InChIKeyCOTQCVJWAYCBQV-UHFFFAOYSA-N
XLogP2.30
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-chloro-4-[2-cyanoethyl(ethyl)carbamoyl]phenyl]prop-2-enoic acid
CID 81293773
(E)-3-[5-[2-cyanoethyl(ethyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid
CID 81476794
3-[2-[2-cyanoethyl(ethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77017730
(E)-3-[2-fluoro-4-[methyl(2-methylsulfanylethyl)carbamoyl]phenyl]prop-2-enoic acid
CID 115987014
(E)-3-[4-[2-ethoxyethyl(methyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid
CID 81043892
3-[4-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid
CID 76913980
3-[2-fluoro-4-[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]phenyl]prop-2-enoic acid
CID 79379527
N-(2-cyanoethyl)-N-ethyl-4-(trifluoromethyl)benzamide
CID 54992475
3-[2-fluoro-4-(pentylcarbamoyl)phenyl]prop-2-enoic acid
CID 76914025
(E)-3-[4-chloro-2-[2-cyanoethyl(methyl)amino]phenyl]prop-2-enoic acid
CID 114858060
N,N-bis(2-cyanoethyl)-3-methylbenzamide
CID 2204619
3-[2-fluoro-4-(methylcarbamoyl)phenyl]prop-2-enoic acid
CID 76913953

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-cyanoethyl(ethyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[2-cyanoethyl(ethyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid (CID 76913965) is 3-[4-[2-cyanoethyl(ethyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[2-cyanoethyl(ethyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[2-cyanoethyl(ethyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid is CCN(CCC#N)C(=O)c1ccc(C=CC(=O)O)c(F)c1.
What is the InChIKey of 3-[4-[2-cyanoethyl(ethyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid?
The InChIKey is COTQCVJWAYCBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O3/c1-2-18(9-3-8-17)15(21)12-5-4-11(13(16)10-12)6-7-14(19)20/h4-7,10H,2-3,9H2,1H3,(H,19,20).
What are the key properties of 3-[4-[2-cyanoethyl(ethyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid?
3-[4-[2-cyanoethyl(ethyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid has a molecular weight of 290.29 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-cyanoethyl(ethyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 76913965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).