tert-butyl (3S,4E)-4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylate

C14H22FNO4 — CID 124636263

IUPACtert-butyl (3S,4E)-4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylate
SMILESCCOC(=O)/C=C1\CCN(C(=O)OC(C)(C)C)C[C@H]1F
InChIInChI=1S/C14H22FNO4/c1-5-19-12(17)8-10-6-7-16(9-11(10)15)13(18)20-14(2,3)4/h8,11H,5-7,9H2,1-4H3/b10-8+/t11-/m1/s1
InChIKeyOJLWXVWHUZEEPZ-RJCSOLBVSA-N
MW287.33 g/mol
LogP2.45
Rot. Bonds2

About tert-butyl (3S,4E)-4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylate

tert-butyl (3S,4E)-4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylate (PubChem CID 124636263) has the molecular formula C14H22FNO4 and a molecular weight of 287.33 g/mol. Its IUPAC name is tert-butyl (3S,4E)-4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4E)-4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylate
PubChem CID124636263
Molecular FormulaC14H22FNO4
Molecular Weight287.33 g/mol
Exact Mass287.15
IUPAC Nametert-butyl (3S,4E)-4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylate
SMILESCCOC(=O)/C=C1\CCN(C(=O)OC(C)(C)C)C[C@H]1F
InChIInChI=1S/C14H22FNO4/c1-5-19-12(17)8-10-6-7-16(9-11(10)15)13(18)20-14(2,3)4/h8,11H,5-7,9H2,1-4H3/b10-8+/t11-/m1/s1
InChIKeyOJLWXVWHUZEEPZ-RJCSOLBVSA-N
XLogP2.45
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 52.45
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 tert-butyl (3S,4E)-4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4E)-4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylate (CID 124636263) is tert-butyl (3S,4E)-4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4E)-4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4E)-4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylate is CCOC(=O)/C=C1\CCN(C(=O)OC(C)(C)C)C[C@H]1F.
What is the InChIKey of tert-butyl (3S,4E)-4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylate?
The InChIKey is OJLWXVWHUZEEPZ-RJCSOLBVSA-N. The full InChI is InChI=1S/C14H22FNO4/c1-5-19-12(17)8-10-6-7-16(9-11(10)15)13(18)20-14(2,3)4/h8,11H,5-7,9H2,1-4H3/b10-8+/t11-/m1/s1.
What are the key properties of tert-butyl (3S,4E)-4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylate?
tert-butyl (3S,4E)-4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylate has a molecular weight of 287.33 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4E)-4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 124636263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).