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

C17H20FNO4 — CID 121438793

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 Namebenzyl 4-(2-ethoxy-1-fluoro-2-oxoethylidene)piperidine-1-carboxylate
PubChem CID121438793
Molecular FormulaC17H20FNO4
Molecular Weight321.35 g/mol
Exact Mass321.14
IUPAC Namebenzyl 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
XLogP3.21
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 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).