ethyl 1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylate

C17H20FNO3 — CID 1322572

IUPACethyl 1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)/C=C/c2ccc(F)cc2)CC1
InChIInChI=1S/C17H20FNO3/c1-2-22-17(21)14-9-11-19(12-10-14)16(20)8-5-13-3-6-15(18)7-4-13/h3-8,14H,2,9-12H2,1H3/b8-5+
InChIKeyGHPAQUQQSTWMTO-VMPITWQZSA-N
MW305.35 g/mol
LogP2.64
Rot. Bonds4

About ethyl 1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylate

ethyl 1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylate (PubChem CID 1322572) has the molecular formula C17H20FNO3 and a molecular weight of 305.35 g/mol. Its IUPAC name is ethyl 1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylate
PubChem CID1322572
Molecular FormulaC17H20FNO3
Molecular Weight305.35 g/mol
Exact Mass305.14
IUPAC Nameethyl 1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)/C=C/c2ccc(F)cc2)CC1
InChIInChI=1S/C17H20FNO3/c1-2-22-17(21)14-9-11-19(12-10-14)16(20)8-5-13-3-6-15(18)7-4-13/h3-8,14H,2,9-12H2,1H3/b8-5+
InChIKeyGHPAQUQQSTWMTO-VMPITWQZSA-N
XLogP2.64
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 52.64
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 ethyl 1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylate (CID 1322572) is ethyl 1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)/C=C/c2ccc(F)cc2)CC1.
What is the InChIKey of ethyl 1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylate?
The InChIKey is GHPAQUQQSTWMTO-VMPITWQZSA-N. The full InChI is InChI=1S/C17H20FNO3/c1-2-22-17(21)14-9-11-19(12-10-14)16(20)8-5-13-3-6-15(18)7-4-13/h3-8,14H,2,9-12H2,1H3/b8-5+.
What are the key properties of ethyl 1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylate?
ethyl 1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylate has a molecular weight of 305.35 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylate is sourced from PubChem (CID 1322572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).