Benzyl 4-(2-ethoxy-1-fluoro-2-oxoethylidene)piperidine-1-carboxylate

Name: Benzyl 4-(2-ethoxy-1-fluoro-2-oxoethylidene)piperidine-1-carboxylate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₇H₂₀FNO₄ — CID 121438793

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACbenzyl 4-(2-ethoxy-1-fluoro-2-oxoethylidene)piperidine-1-carboxylate

SMILESCCOC(=O)C(F)=C1CCN(C(=O)OCc2ccccc2)CC1

InChIInChI=1S/C17H20FNO4/c1-2-22-16(20)15(18)14-8-10-19(11-9-14)17(21)23-12-13-6-4-3-5-7-13/h3-7H,2,8-12H2,1H3

InChIKeyWDSPNRJDPNQGOX-UHFFFAOYSA-N

MW321.35 g/mol

LogP3.21

Rot. Bonds4

About Benzyl 4-(2-ethoxy-1-fluoro-2-oxoethylidene)piperidine-1-carboxylate

Benzyl 4-(2-ethoxy-1-fluoro-2-oxoethylidene)piperidine-1-carboxylate (PubChem CID 121438793) has the molecular formula C₁₇H₂₀FNO₄ and a molecular weight of 321.35 g/mol. Its IUPAC name is benzyl 4-(2-ethoxy-1-fluoro-2-oxoethylidene)piperidine-1-carboxylate.

Molecular Properties

Compound Name	Benzyl 4-(2-ethoxy-1-fluoro-2-oxoethylidene)piperidine-1-carboxylate
PubChem CID	121438793
Molecular Formula	C₁₇H₂₀FNO₄
Molecular Weight	321.35 g/mol
Exact Mass	321.14
IUPAC Name	benzyl 4-(2-ethoxy-1-fluoro-2-oxoethylidene)piperidine-1-carboxylate
SMILES	CCOC(=O)C(F)=C1CCN(C(=O)OCc2ccccc2)CC1
InChI	InChI=1S/C17H20FNO4/c1-2-22-16(20)15(18)14-8-10-19(11-9-14)17(21)23-12-13-6-4-3-5-7-13/h3-7H,2,8-12H2,1H3
InChIKey	WDSPNRJDPNQGOX-UHFFFAOYSA-N
XLogP	3.21
TPSA	55.84 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	4
Heavy Atoms	23
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	321.35
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Benzyl 4-(2-ethoxy-1-fluoro-2-oxoethylidene)piperidine-1-carboxylate?

The IUPAC name of Benzyl 4-(2-ethoxy-1-fluoro-2-oxoethylidene)piperidine-1-carboxylate (CID 121438793) is benzyl 4-(2-ethoxy-1-fluoro-2-oxoethylidene)piperidine-1-carboxylate.

What is the SMILES notation for Benzyl 4-(2-ethoxy-1-fluoro-2-oxoethylidene)piperidine-1-carboxylate?

The canonical SMILES for Benzyl 4-(2-ethoxy-1-fluoro-2-oxoethylidene)piperidine-1-carboxylate is CCOC(=O)C(F)=C1CCN(C(=O)OCc2ccccc2)CC1.

What is the InChIKey of Benzyl 4-(2-ethoxy-1-fluoro-2-oxoethylidene)piperidine-1-carboxylate?

The InChIKey is WDSPNRJDPNQGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO4/c1-2-22-16(20)15(18)14-8-10-19(11-9-14)17(21)23-12-13-6-4-3-5-7-13/h3-7H,2,8-12H2,1H3.

What are the key properties of Benzyl 4-(2-ethoxy-1-fluoro-2-oxoethylidene)piperidine-1-carboxylate?

Benzyl 4-(2-ethoxy-1-fluoro-2-oxoethylidene)piperidine-1-carboxylate has a molecular weight of 321.35 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Benzyl 4-(2-ethoxy-1-fluoro-2-oxoethylidene)piperidine-1-carboxylate is sourced from PubChem (CID 121438793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 121438793 — identifiers, structure, computed properties (public domain)

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