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

C16H18FNO3 — CID 76907595

IUPAC3-[4-[(2-cyclopentylacetyl)amino]-3-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(NC(=O)CC2CCCC2)c(F)c1
InChIInChI=1S/C16H18FNO3/c17-13-9-12(6-8-16(20)21)5-7-14(13)18-15(19)10-11-3-1-2-4-11/h5-9,11H,1-4,10H2,(H,18,19)(H,20,21)
InChIKeyWFTZSFKGNPMZKQ-UHFFFAOYSA-N
MW291.32 g/mol
LogP3.44
Rot. Bonds5

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

3-[4-[(2-cyclopentylacetyl)amino]-3-fluorophenyl]prop-2-enoic acid (PubChem CID 76907595) has the molecular formula C16H18FNO3 and a molecular weight of 291.32 g/mol. Its IUPAC name is 3-[4-[(2-cyclopentylacetyl)amino]-3-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[(2-cyclopentylacetyl)amino]-3-fluorophenyl]prop-2-enoic acid
PubChem CID76907595
Molecular FormulaC16H18FNO3
Molecular Weight291.32 g/mol
Exact Mass291.13
IUPAC Name3-[4-[(2-cyclopentylacetyl)amino]-3-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(NC(=O)CC2CCCC2)c(F)c1
InChIInChI=1S/C16H18FNO3/c17-13-9-12(6-8-16(20)21)5-7-14(13)18-15(19)10-11-3-1-2-4-11/h5-9,11H,1-4,10H2,(H,18,19)(H,20,21)
InChIKeyWFTZSFKGNPMZKQ-UHFFFAOYSA-N
XLogP3.44
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 53.44
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-[[(2-cyclobutylacetyl)amino]methyl]-4-fluorophenyl]prop-2-enoic acid
CID 103166336
3-(4-acetamido-3-fluorophenyl)prop-2-enoic acid
CID 70364577
N-(4-bromo-2-fluorophenyl)-2-cycloheptylacetamide
CID 114457942
(E)-3-[4-[(2-cyclobutylacetyl)amino]phenyl]prop-2-enoic acid
CID 103925644
4-[(2-cyclobutylacetyl)amino]-3-fluorobenzoic acid
CID 103871804
3-[3-[[(2-cyclopropylacetyl)amino]methyl]-4-fluorophenyl]prop-2-enoic acid
CID 76909883
3-[4-(cyclopropylmethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid
CID 77052484
3-[3-[[(2-cyclopentylacetyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76906141
3-[3-fluoro-4-[(2-thiophen-2-ylacetyl)amino]phenyl]prop-2-enoic acid
CID 76907775
3-(4-benzamido-3-fluorophenyl)prop-2-enoic acid
CID 76907482
N-(2,4-difluorophenyl)-2-piperidin-4-ylacetamide
CID 24692446
N-(4-carbamothioyl-2-fluorophenyl)-2-cyclobutylacetamide
CID 103163742

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-cyclopentylacetyl)amino]-3-fluorophenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[(2-cyclopentylacetyl)amino]-3-fluorophenyl]prop-2-enoic acid (CID 76907595) is 3-[4-[(2-cyclopentylacetyl)amino]-3-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[(2-cyclopentylacetyl)amino]-3-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[(2-cyclopentylacetyl)amino]-3-fluorophenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(NC(=O)CC2CCCC2)c(F)c1.
What is the InChIKey of 3-[4-[(2-cyclopentylacetyl)amino]-3-fluorophenyl]prop-2-enoic acid?
The InChIKey is WFTZSFKGNPMZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO3/c17-13-9-12(6-8-16(20)21)5-7-14(13)18-15(19)10-11-3-1-2-4-11/h5-9,11H,1-4,10H2,(H,18,19)(H,20,21).
What are the key properties of 3-[4-[(2-cyclopentylacetyl)amino]-3-fluorophenyl]prop-2-enoic acid?
3-[4-[(2-cyclopentylacetyl)amino]-3-fluorophenyl]prop-2-enoic acid has a molecular weight of 291.32 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-cyclopentylacetyl)amino]-3-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 76907595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).