tert-butyl (4Z)-4-(2-ethoxy-1-fluoro-2-oxoethylidene)-3,3-dimethylpiperidine-1-carboxylate

C16H26FNO4 — CID 58804144

IUPACtert-butyl (4Z)-4-(2-ethoxy-1-fluoro-2-oxoethylidene)-3,3-dimethylpiperidine-1-carboxylate
SMILESCCOC(=O)/C(F)=C1\CCN(C(=O)OC(C)(C)C)CC1(C)C
InChIInChI=1S/C16H26FNO4/c1-7-21-13(19)12(17)11-8-9-18(10-16(11,5)6)14(20)22-15(2,3)4/h7-10H2,1-6H3/b12-11-
InChIKeyUNBZBXLBRCWGHQ-QXMHVHEDSA-N
MW315.39 g/mol
LogP3.44
Rot. Bonds2

About tert-butyl (4Z)-4-(2-ethoxy-1-fluoro-2-oxoethylidene)-3,3-dimethylpiperidine-1-carboxylate

tert-butyl (4Z)-4-(2-ethoxy-1-fluoro-2-oxoethylidene)-3,3-dimethylpiperidine-1-carboxylate (PubChem CID 58804144) has the molecular formula C16H26FNO4 and a molecular weight of 315.39 g/mol. Its IUPAC name is tert-butyl (4Z)-4-(2-ethoxy-1-fluoro-2-oxoethylidene)-3,3-dimethylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4Z)-4-(2-ethoxy-1-fluoro-2-oxoethylidene)-3,3-dimethylpiperidine-1-carboxylate
PubChem CID58804144
Molecular FormulaC16H26FNO4
Molecular Weight315.39 g/mol
Exact Mass315.18
IUPAC Nametert-butyl (4Z)-4-(2-ethoxy-1-fluoro-2-oxoethylidene)-3,3-dimethylpiperidine-1-carboxylate
SMILESCCOC(=O)/C(F)=C1\CCN(C(=O)OC(C)(C)C)CC1(C)C
InChIInChI=1S/C16H26FNO4/c1-7-21-13(19)12(17)11-8-9-18(10-16(11,5)6)14(20)22-15(2,3)4/h7-10H2,1-6H3/b12-11-
InChIKeyUNBZBXLBRCWGHQ-QXMHVHEDSA-N
XLogP3.44
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.44
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 (4Z)-4-(2-ethoxy-1-fluoro-2-oxoethylidene)-3,3-dimethylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (4Z)-4-(2-ethoxy-1-fluoro-2-oxoethylidene)-3,3-dimethylpiperidine-1-carboxylate (CID 58804144) is tert-butyl (4Z)-4-(2-ethoxy-1-fluoro-2-oxoethylidene)-3,3-dimethylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4Z)-4-(2-ethoxy-1-fluoro-2-oxoethylidene)-3,3-dimethylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (4Z)-4-(2-ethoxy-1-fluoro-2-oxoethylidene)-3,3-dimethylpiperidine-1-carboxylate is CCOC(=O)/C(F)=C1\CCN(C(=O)OC(C)(C)C)CC1(C)C.
What is the InChIKey of tert-butyl (4Z)-4-(2-ethoxy-1-fluoro-2-oxoethylidene)-3,3-dimethylpiperidine-1-carboxylate?
The InChIKey is UNBZBXLBRCWGHQ-QXMHVHEDSA-N. The full InChI is InChI=1S/C16H26FNO4/c1-7-21-13(19)12(17)11-8-9-18(10-16(11,5)6)14(20)22-15(2,3)4/h7-10H2,1-6H3/b12-11-.
What are the key properties of tert-butyl (4Z)-4-(2-ethoxy-1-fluoro-2-oxoethylidene)-3,3-dimethylpiperidine-1-carboxylate?
tert-butyl (4Z)-4-(2-ethoxy-1-fluoro-2-oxoethylidene)-3,3-dimethylpiperidine-1-carboxylate has a molecular weight of 315.39 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4Z)-4-(2-ethoxy-1-fluoro-2-oxoethylidene)-3,3-dimethylpiperidine-1-carboxylate is sourced from PubChem (CID 58804144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).