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

C14H14FNO3 — CID 77069539

IUPAC3-[4-[(2-cyclopropylacetyl)amino]-2-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(NC(=O)CC2CC2)cc1F
InChIInChI=1S/C14H14FNO3/c15-12-8-11(16-13(17)7-9-1-2-9)5-3-10(12)4-6-14(18)19/h3-6,8-9H,1-2,7H2,(H,16,17)(H,18,19)
InChIKeyUIPYCOHXHPBDRV-UHFFFAOYSA-N
MW263.27 g/mol
LogP2.66
Rot. Bonds5

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

3-[4-[(2-cyclopropylacetyl)amino]-2-fluorophenyl]prop-2-enoic acid (PubChem CID 77069539) has the molecular formula C14H14FNO3 and a molecular weight of 263.27 g/mol. Its IUPAC name is 3-[4-[(2-cyclopropylacetyl)amino]-2-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[(2-cyclopropylacetyl)amino]-2-fluorophenyl]prop-2-enoic acid
PubChem CID77069539
Molecular FormulaC14H14FNO3
Molecular Weight263.27 g/mol
Exact Mass263.10
IUPAC Name3-[4-[(2-cyclopropylacetyl)amino]-2-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(NC(=O)CC2CC2)cc1F
InChIInChI=1S/C14H14FNO3/c15-12-8-11(16-13(17)7-9-1-2-9)5-3-10(12)4-6-14(18)19/h3-6,8-9H,1-2,7H2,(H,16,17)(H,18,19)
InChIKeyUIPYCOHXHPBDRV-UHFFFAOYSA-N
XLogP2.66
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 52.66
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

3-[2-fluoro-4-(3-methylbutanoylamino)phenyl]prop-2-enoic acid
CID 77069411
3-[2-fluoro-4-[(2-methoxyacetyl)amino]phenyl]prop-2-enoic acid
CID 77069445
(E)-3-[4-[(2-cyclobutylacetyl)amino]phenyl]prop-2-enoic acid
CID 103925644
3-[2-fluoro-4-(2-methylbutanoylamino)phenyl]prop-2-enoic acid
CID 77069469
3-[2-fluoro-4-(piperidine-1-carbonylamino)phenyl]prop-2-enoic acid
CID 79156921
2-(4-cyclohexylcyclohexyl)-N-(3,4-difluorophenyl)acetamide
CID 121325202
3-[4-(tert-butylcarbamoylamino)-2-fluorophenyl]prop-2-enoic acid
CID 77069562
3-[4-[(2-cyclopentylacetyl)amino]-3-fluorophenyl]prop-2-enoic acid
CID 76907595
2-fluoro-4-[[2-(thian-4-yl)acetyl]amino]benzoic acid
CID 103925741
2-cyclopentyl-N-[3-fluoro-4-(methylamino)phenyl]acetamide
CID 167956029
3-[3-[[(2-cyclopropylacetyl)amino]methyl]-4-fluorophenyl]prop-2-enoic acid
CID 76909883
(E)-3-[2-fluoro-5-(3-methylsulfanylpropanoylamino)phenyl]prop-2-enoic acid
CID 104781384

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-cyclopropylacetyl)amino]-2-fluorophenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[(2-cyclopropylacetyl)amino]-2-fluorophenyl]prop-2-enoic acid (CID 77069539) is 3-[4-[(2-cyclopropylacetyl)amino]-2-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[(2-cyclopropylacetyl)amino]-2-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[(2-cyclopropylacetyl)amino]-2-fluorophenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(NC(=O)CC2CC2)cc1F.
What is the InChIKey of 3-[4-[(2-cyclopropylacetyl)amino]-2-fluorophenyl]prop-2-enoic acid?
The InChIKey is UIPYCOHXHPBDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO3/c15-12-8-11(16-13(17)7-9-1-2-9)5-3-10(12)4-6-14(18)19/h3-6,8-9H,1-2,7H2,(H,16,17)(H,18,19).
What are the key properties of 3-[4-[(2-cyclopropylacetyl)amino]-2-fluorophenyl]prop-2-enoic acid?
3-[4-[(2-cyclopropylacetyl)amino]-2-fluorophenyl]prop-2-enoic acid has a molecular weight of 263.27 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-cyclopropylacetyl)amino]-2-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 77069539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).