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

C14H22FNO4 — CID 86587807

IUPACbutyl 4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(=CC(=O)OCC)C(F)C1
InChIInChI=1S/C14H22FNO4/c1-3-5-8-20-14(18)16-7-6-11(12(15)10-16)9-13(17)19-4-2/h9,12H,3-8,10H2,1-2H3
InChIKeyNNGMJAHKAJWCAB-UHFFFAOYSA-N
MW287.33 g/mol
LogP2.46
Rot. Bonds5

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

butyl 4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylate (PubChem CID 86587807) has the molecular formula C14H22FNO4 and a molecular weight of 287.33 g/mol. Its IUPAC name is butyl 4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylate
PubChem CID86587807
Molecular FormulaC14H22FNO4
Molecular Weight287.33 g/mol
Exact Mass287.15
IUPAC Namebutyl 4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(=CC(=O)OCC)C(F)C1
InChIInChI=1S/C14H22FNO4/c1-3-5-8-20-14(18)16-7-6-11(12(15)10-16)9-13(17)19-4-2/h9,12H,3-8,10H2,1-2H3
InChIKeyNNGMJAHKAJWCAB-UHFFFAOYSA-N
XLogP2.46
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 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
4-(2-Ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylic acid
CID 68524263
3-(2-Ethoxy-1-fluoro-2-oxoethylidene)piperidine-1-carboxylic acid
CID 68524919

Frequently Asked Questions

What is the IUPAC name of butyl 4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylate?
The IUPAC name of butyl 4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylate (CID 86587807) is butyl 4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for butyl 4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for butyl 4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylate is CCCCOC(=O)N1CCC(=CC(=O)OCC)C(F)C1.
What is the InChIKey of butyl 4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylate?
The InChIKey is NNGMJAHKAJWCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FNO4/c1-3-5-8-20-14(18)16-7-6-11(12(15)10-16)9-13(17)19-4-2/h9,12H,3-8,10H2,1-2H3.
What are the key properties of butyl 4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylate?
butyl 4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylate has a molecular weight of 287.33 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 86587807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).