3-[4-fluoro-3-[(2-oxopiperidin-1-yl)methyl]phenyl]prop-2-enoic acid

C15H16FNO3 — CID 76906713

IUPAC3-[4-fluoro-3-[(2-oxopiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(F)c(CN2CCCCC2=O)c1
InChIInChI=1S/C15H16FNO3/c16-13-6-4-11(5-7-15(19)20)9-12(13)10-17-8-2-1-3-14(17)18/h4-7,9H,1-3,8,10H2,(H,19,20)
InChIKeyIJIMTZDAQSXGKS-UHFFFAOYSA-N
MW277.30 g/mol
LogP2.44
Rot. Bonds4

About 3-[4-fluoro-3-[(2-oxopiperidin-1-yl)methyl]phenyl]prop-2-enoic acid

3-[4-fluoro-3-[(2-oxopiperidin-1-yl)methyl]phenyl]prop-2-enoic acid (PubChem CID 76906713) has the molecular formula C15H16FNO3 and a molecular weight of 277.30 g/mol. Its IUPAC name is 3-[4-fluoro-3-[(2-oxopiperidin-1-yl)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-fluoro-3-[(2-oxopiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
PubChem CID76906713
Molecular FormulaC15H16FNO3
Molecular Weight277.30 g/mol
Exact Mass277.11
IUPAC Name3-[4-fluoro-3-[(2-oxopiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(F)c(CN2CCCCC2=O)c1
InChIInChI=1S/C15H16FNO3/c16-13-6-4-11(5-7-15(19)20)9-12(13)10-17-8-2-1-3-14(17)18/h4-7,9H,1-3,8,10H2,(H,19,20)
InChIKeyIJIMTZDAQSXGKS-UHFFFAOYSA-N
XLogP2.44
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 52.44
H-Bond Donors ≤ 51
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-fluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 109375484
3-[3-fluoro-5-[(2-oxoazepan-1-yl)methyl]phenyl]prop-2-enoic acid
CID 79700783
3-[5-[(2-oxoazepan-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918672
3-[5-[(2-oxoazocan-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917766
2-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzoic acid
CID 106698788
1-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidin-2-one
CID 54971278
(E)-3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-enoic acid
CID 18923208
1-[[3-(aminomethyl)-4-fluorophenyl]methyl]azepan-2-one
CID 114012007
(E)-3-[2-fluoro-5-(2-oxopiperidin-1-yl)phenyl]prop-2-enoic acid
CID 104781492
3-[3-fluoro-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 77052046
3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]prop-2-enoic acid
CID 76906542
(E)-3-[3-[[(2-cyclobutylacetyl)amino]methyl]-4-fluorophenyl]prop-2-enoic acid
CID 103166336

Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-3-[(2-oxopiperidin-1-yl)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-fluoro-3-[(2-oxopiperidin-1-yl)methyl]phenyl]prop-2-enoic acid (CID 76906713) is 3-[4-fluoro-3-[(2-oxopiperidin-1-yl)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-fluoro-3-[(2-oxopiperidin-1-yl)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-fluoro-3-[(2-oxopiperidin-1-yl)methyl]phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(F)c(CN2CCCCC2=O)c1.
What is the InChIKey of 3-[4-fluoro-3-[(2-oxopiperidin-1-yl)methyl]phenyl]prop-2-enoic acid?
The InChIKey is IJIMTZDAQSXGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO3/c16-13-6-4-11(5-7-15(19)20)9-12(13)10-17-8-2-1-3-14(17)18/h4-7,9H,1-3,8,10H2,(H,19,20).
What are the key properties of 3-[4-fluoro-3-[(2-oxopiperidin-1-yl)methyl]phenyl]prop-2-enoic acid?
3-[4-fluoro-3-[(2-oxopiperidin-1-yl)methyl]phenyl]prop-2-enoic acid has a molecular weight of 277.30 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-3-[(2-oxopiperidin-1-yl)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76906713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).