(E)-3-[3-fluoro-5-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid

C16H20FNO3 — CID 81096823

IUPAC(E)-3-[3-fluoro-5-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESCC1(O)CCN(Cc2cc(F)cc(/C=C/C(=O)O)c2)CC1
InChIInChI=1S/C16H20FNO3/c1-16(21)4-6-18(7-5-16)11-13-8-12(2-3-15(19)20)9-14(17)10-13/h2-3,8-10,21H,4-7,11H2,1H3,(H,19,20)/b3-2+
InChIKeyXFMLSSZALIZNKG-NSCUHMNNSA-N
MW293.34 g/mol
LogP2.27
Rot. Bonds4

About (E)-3-[3-fluoro-5-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid

(E)-3-[3-fluoro-5-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid (PubChem CID 81096823) has the molecular formula C16H20FNO3 and a molecular weight of 293.34 g/mol. Its IUPAC name is (E)-3-[3-fluoro-5-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-fluoro-5-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
PubChem CID81096823
Molecular FormulaC16H20FNO3
Molecular Weight293.34 g/mol
Exact Mass293.14
IUPAC Name(E)-3-[3-fluoro-5-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESCC1(O)CCN(Cc2cc(F)cc(/C=C/C(=O)O)c2)CC1
InChIInChI=1S/C16H20FNO3/c1-16(21)4-6-18(7-5-16)11-13-8-12(2-3-15(19)20)9-14(17)10-13/h2-3,8-10,21H,4-7,11H2,1H3,(H,19,20)/b3-2+
InChIKeyXFMLSSZALIZNKG-NSCUHMNNSA-N
XLogP2.27
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (E)-3-[3-fluoro-5-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-fluoro-5-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid (CID 81096823) is (E)-3-[3-fluoro-5-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-fluoro-5-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-fluoro-5-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid is CC1(O)CCN(Cc2cc(F)cc(/C=C/C(=O)O)c2)CC1.
What is the InChIKey of (E)-3-[3-fluoro-5-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid?
The InChIKey is XFMLSSZALIZNKG-NSCUHMNNSA-N. The full InChI is InChI=1S/C16H20FNO3/c1-16(21)4-6-18(7-5-16)11-13-8-12(2-3-15(19)20)9-14(17)10-13/h2-3,8-10,21H,4-7,11H2,1H3,(H,19,20)/b3-2+.
What are the key properties of (E)-3-[3-fluoro-5-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid?
(E)-3-[3-fluoro-5-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid has a molecular weight of 293.34 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-fluoro-5-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 81096823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).