3-[3-fluoro-5-[(2-methylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid

C16H20FNO2 — CID 79709395

IUPAC3-[3-fluoro-5-[(2-methylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESCC1CCCCN1Cc1cc(F)cc(C=CC(=O)O)c1
InChIInChI=1S/C16H20FNO2/c1-12-4-2-3-7-18(12)11-14-8-13(5-6-16(19)20)9-15(17)10-14/h5-6,8-10,12H,2-4,7,11H2,1H3,(H,19,20)
InChIKeyJBWLBIUEKBXSNU-UHFFFAOYSA-N
MW277.34 g/mol
LogP3.30
Rot. Bonds4

About 3-[3-fluoro-5-[(2-methylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid

3-[3-fluoro-5-[(2-methylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid (PubChem CID 79709395) has the molecular formula C16H20FNO2 and a molecular weight of 277.34 g/mol. Its IUPAC name is 3-[3-fluoro-5-[(2-methylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-fluoro-5-[(2-methylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
PubChem CID79709395
Molecular FormulaC16H20FNO2
Molecular Weight277.34 g/mol
Exact Mass277.15
IUPAC Name3-[3-fluoro-5-[(2-methylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESCC1CCCCN1Cc1cc(F)cc(C=CC(=O)O)c1
InChIInChI=1S/C16H20FNO2/c1-12-4-2-3-7-18(12)11-14-8-13(5-6-16(19)20)9-15(17)10-14/h5-6,8-10,12H,2-4,7,11H2,1H3,(H,19,20)
InChIKeyJBWLBIUEKBXSNU-UHFFFAOYSA-N
XLogP3.30
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 53.30
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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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-5-[(2-methylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-fluoro-5-[(2-methylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid (CID 79709395) is 3-[3-fluoro-5-[(2-methylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-fluoro-5-[(2-methylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-fluoro-5-[(2-methylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid is CC1CCCCN1Cc1cc(F)cc(C=CC(=O)O)c1.
What is the InChIKey of 3-[3-fluoro-5-[(2-methylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid?
The InChIKey is JBWLBIUEKBXSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO2/c1-12-4-2-3-7-18(12)11-14-8-13(5-6-16(19)20)9-15(17)10-14/h5-6,8-10,12H,2-4,7,11H2,1H3,(H,19,20).
What are the key properties of 3-[3-fluoro-5-[(2-methylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid?
3-[3-fluoro-5-[(2-methylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid has a molecular weight of 277.34 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-5-[(2-methylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 79709395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).