[1-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]piperidin-4-yl] 2-methylprop-2-enoate

C18H19F2NO3 — CID 22077717

IUPAC[1-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]piperidin-4-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCN(C(=O)/C=C/c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C18H19F2NO3/c1-12(2)18(23)24-14-7-9-21(10-8-14)17(22)6-4-13-3-5-15(19)16(20)11-13/h3-6,11,14H,1,7-10H2,2H3/b6-4+
InChIKeyBFDRLWYDIOOTMP-GQCTYLIASA-N
MW335.35 g/mol
LogP3.09
Rot. Bonds4

About [1-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]piperidin-4-yl] 2-methylprop-2-enoate

[1-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]piperidin-4-yl] 2-methylprop-2-enoate (PubChem CID 22077717) has the molecular formula C18H19F2NO3 and a molecular weight of 335.35 g/mol. Its IUPAC name is [1-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]piperidin-4-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]piperidin-4-yl] 2-methylprop-2-enoate
PubChem CID22077717
Molecular FormulaC18H19F2NO3
Molecular Weight335.35 g/mol
Exact Mass335.13
IUPAC Name[1-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]piperidin-4-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCN(C(=O)/C=C/c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C18H19F2NO3/c1-12(2)18(23)24-14-7-9-21(10-8-14)17(22)6-4-13-3-5-15(19)16(20)11-13/h3-6,11,14H,1,7-10H2,2H3/b6-4+
InChIKeyBFDRLWYDIOOTMP-GQCTYLIASA-N
XLogP3.09
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 53.09
H-Bond Donors ≤ 50
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 [1-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]piperidin-4-yl] 2-methylprop-2-enoate?
The IUPAC name of [1-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]piperidin-4-yl] 2-methylprop-2-enoate (CID 22077717) is [1-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]piperidin-4-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]piperidin-4-yl] 2-methylprop-2-enoate?
The canonical SMILES for [1-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]piperidin-4-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CCN(C(=O)/C=C/c2ccc(F)c(F)c2)CC1.
What is the InChIKey of [1-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]piperidin-4-yl] 2-methylprop-2-enoate?
The InChIKey is BFDRLWYDIOOTMP-GQCTYLIASA-N. The full InChI is InChI=1S/C18H19F2NO3/c1-12(2)18(23)24-14-7-9-21(10-8-14)17(22)6-4-13-3-5-15(19)16(20)11-13/h3-6,11,14H,1,7-10H2,2H3/b6-4+.
What are the key properties of [1-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]piperidin-4-yl] 2-methylprop-2-enoate?
[1-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]piperidin-4-yl] 2-methylprop-2-enoate has a molecular weight of 335.35 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]piperidin-4-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 22077717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).