2-[(4-fluoro-3-methoxyphenyl)carbamoyl-prop-2-enylamino]acetic acid

C13H15FN2O4 — CID 114840318

IUPAC2-[(4-fluoro-3-methoxyphenyl)carbamoyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)Nc1ccc(F)c(OC)c1
InChIInChI=1S/C13H15FN2O4/c1-3-6-16(8-12(17)18)13(19)15-9-4-5-10(14)11(7-9)20-2/h3-5,7H,1,6,8H2,2H3,(H,15,19)(H,17,18)
InChIKeyPNRVOOKTVQCWHY-UHFFFAOYSA-N
MW282.27 g/mol
LogP1.94
Rot. Bonds6

About 2-[(4-fluoro-3-methoxyphenyl)carbamoyl-prop-2-enylamino]acetic acid

2-[(4-fluoro-3-methoxyphenyl)carbamoyl-prop-2-enylamino]acetic acid (PubChem CID 114840318) has the molecular formula C13H15FN2O4 and a molecular weight of 282.27 g/mol. Its IUPAC name is 2-[(4-fluoro-3-methoxyphenyl)carbamoyl-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-fluoro-3-methoxyphenyl)carbamoyl-prop-2-enylamino]acetic acid
PubChem CID114840318
Molecular FormulaC13H15FN2O4
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC Name2-[(4-fluoro-3-methoxyphenyl)carbamoyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)Nc1ccc(F)c(OC)c1
InChIInChI=1S/C13H15FN2O4/c1-3-6-16(8-12(17)18)13(19)15-9-4-5-10(14)11(7-9)20-2/h3-5,7H,1,6,8H2,2H3,(H,15,19)(H,17,18)
InChIKeyPNRVOOKTVQCWHY-UHFFFAOYSA-N
XLogP1.94
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-fluoro-4-methoxyphenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 79276907
2-[(3-fluorophenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 79265189
2-[(2,6-difluoro-3-methylphenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 82819343
2-[(5-chloro-2-fluorophenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 79277035
2-[[4-(dimethylamino)phenyl]carbamoyl-prop-2-enylamino]acetic acid
CID 79277046
4-[[2-hydroxyethyl(prop-2-enyl)carbamoyl]amino]-2-methoxybenzoic acid
CID 107209575
2-[(3,4-dicyanophenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 107792084
2-[(4-bromo-3-chlorophenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 107614616
2-[(2,4-difluorophenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 79264322
2-[(4-bromo-3,5-dimethylphenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 107576347
2-methoxy-4-[[methyl(prop-2-enyl)carbamoyl]amino]benzoic acid
CID 107209518
2-[(4-fluoro-3-methylphenyl)carbamoyl-(2-methoxyethyl)amino]acetic acid
CID 79271553

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-3-methoxyphenyl)carbamoyl-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(4-fluoro-3-methoxyphenyl)carbamoyl-prop-2-enylamino]acetic acid (CID 114840318) is 2-[(4-fluoro-3-methoxyphenyl)carbamoyl-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(4-fluoro-3-methoxyphenyl)carbamoyl-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(4-fluoro-3-methoxyphenyl)carbamoyl-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)C(=O)Nc1ccc(F)c(OC)c1.
What is the InChIKey of 2-[(4-fluoro-3-methoxyphenyl)carbamoyl-prop-2-enylamino]acetic acid?
The InChIKey is PNRVOOKTVQCWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O4/c1-3-6-16(8-12(17)18)13(19)15-9-4-5-10(14)11(7-9)20-2/h3-5,7H,1,6,8H2,2H3,(H,15,19)(H,17,18).
What are the key properties of 2-[(4-fluoro-3-methoxyphenyl)carbamoyl-prop-2-enylamino]acetic acid?
2-[(4-fluoro-3-methoxyphenyl)carbamoyl-prop-2-enylamino]acetic acid has a molecular weight of 282.27 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-3-methoxyphenyl)carbamoyl-prop-2-enylamino]acetic acid is sourced from PubChem (CID 114840318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).