ethyl 4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylate

C12H18FNO4 — CID 70973501

IUPACethyl 4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylate
SMILESCCOC(=O)C=C1CCN(C(=O)OCC)CC1F
InChIInChI=1S/C12H18FNO4/c1-3-17-11(15)7-9-5-6-14(8-10(9)13)12(16)18-4-2/h7,10H,3-6,8H2,1-2H3
InChIKeyISKWAVLILVAZAV-UHFFFAOYSA-N
MW259.28 g/mol
LogP1.68
Rot. Bonds3

About ethyl 4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylate

ethyl 4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylate (PubChem CID 70973501) has the molecular formula C12H18FNO4 and a molecular weight of 259.28 g/mol. Its IUPAC name is ethyl 4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylate
PubChem CID70973501
Molecular FormulaC12H18FNO4
Molecular Weight259.28 g/mol
Exact Mass259.12
IUPAC Nameethyl 4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylate
SMILESCCOC(=O)C=C1CCN(C(=O)OCC)CC1F
InChIInChI=1S/C12H18FNO4/c1-3-17-11(15)7-9-5-6-14(8-10(9)13)12(16)18-4-2/h7,10H,3-6,8H2,1-2H3
InChIKeyISKWAVLILVAZAV-UHFFFAOYSA-N
XLogP1.68
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 51.68
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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Related Compounds

Tert-butyl 4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylate
CID 10377658
tert-Butyl 4-(2-Ethoxy-2-oxoethylidene)piperidine-1-carboxylate
CID 10333298
tert-butyl 4-[(E)-4-ethoxy-4-oxobut-2-enylidene]piperidine-1-carboxylate
CID 19970151
(2Z)-2-(1-butoxycarbonyl-3-fluoropiperidin-4-ylidene)acetic acid
CID 23511737
ethyl (4E)-4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylate
CID 57845350
Tert-butyl 4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylate
CID 58804132
tert-butyl (4Z)-4-(2-ethoxy-1-fluoro-2-oxoethylidene)-3,3-dimethylpiperidine-1-carboxylate
CID 58804144
Tert-butyl 4-(2-ethoxy-1-fluoro-2-oxoethylidene)piperidine-1-carboxylate
CID 58804146
tert-butyl (3Z)-3-(2-ethoxy-1-fluoro-2-oxoethylidene)piperidine-1-carboxylate
CID 59650046
tert-butyl (3E)-3-(2-ethoxy-1-fluoro-2-oxoethylidene)piperidine-1-carboxylate
CID 59650056
(E)-ethyl 2-fluoro-3-(N-Boc-piperdin-4-yl)propenoate
CID 66561288
tert-butyl (4E)-4-(2-ethoxy-1-fluoro-2-oxoethylidene)-3,3-dimethylpiperidine-1-carboxylate
CID 68523807

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylate?
The IUPAC name of ethyl 4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylate (CID 70973501) is ethyl 4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for ethyl 4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylate is CCOC(=O)C=C1CCN(C(=O)OCC)CC1F.
What is the InChIKey of ethyl 4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylate?
The InChIKey is ISKWAVLILVAZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO4/c1-3-17-11(15)7-9-5-6-14(8-10(9)13)12(16)18-4-2/h7,10H,3-6,8H2,1-2H3.
What are the key properties of ethyl 4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylate?
ethyl 4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylate has a molecular weight of 259.28 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 70973501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).