tert-butyl 4-acetyloxy-4-(4,4,4-trifluorobut-1-enyl)piperidine-1-carboxylate

C16H24F3NO4 — CID 123602656

IUPACtert-butyl 4-acetyloxy-4-(4,4,4-trifluorobut-1-enyl)piperidine-1-carboxylate
SMILESCC(=O)OC1(C=CCC(F)(F)F)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H24F3NO4/c1-12(21)23-15(6-5-7-16(17,18)19)8-10-20(11-9-15)13(22)24-14(2,3)4/h5-6H,7-11H2,1-4H3
InChIKeyYEQJFHYEEDVMLW-UHFFFAOYSA-N
MW351.37 g/mol
LogP3.83
Rot. Bonds3

About tert-butyl 4-acetyloxy-4-(4,4,4-trifluorobut-1-enyl)piperidine-1-carboxylate

tert-butyl 4-acetyloxy-4-(4,4,4-trifluorobut-1-enyl)piperidine-1-carboxylate (PubChem CID 123602656) has the molecular formula C16H24F3NO4 and a molecular weight of 351.37 g/mol. Its IUPAC name is tert-butyl 4-acetyloxy-4-(4,4,4-trifluorobut-1-enyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-acetyloxy-4-(4,4,4-trifluorobut-1-enyl)piperidine-1-carboxylate
PubChem CID123602656
Molecular FormulaC16H24F3NO4
Molecular Weight351.37 g/mol
Exact Mass351.17
IUPAC Nametert-butyl 4-acetyloxy-4-(4,4,4-trifluorobut-1-enyl)piperidine-1-carboxylate
SMILESCC(=O)OC1(C=CCC(F)(F)F)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H24F3NO4/c1-12(21)23-15(6-5-7-16(17,18)19)8-10-20(11-9-15)13(22)24-14(2,3)4/h5-6H,7-11H2,1-4H3
InChIKeyYEQJFHYEEDVMLW-UHFFFAOYSA-N
XLogP3.83
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-acetyloxy-4-(4,4,4-trifluorobut-1-enyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-acetyloxy-4-(4,4,4-trifluorobut-1-enyl)piperidine-1-carboxylate (CID 123602656) is tert-butyl 4-acetyloxy-4-(4,4,4-trifluorobut-1-enyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-acetyloxy-4-(4,4,4-trifluorobut-1-enyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-acetyloxy-4-(4,4,4-trifluorobut-1-enyl)piperidine-1-carboxylate is CC(=O)OC1(C=CCC(F)(F)F)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-acetyloxy-4-(4,4,4-trifluorobut-1-enyl)piperidine-1-carboxylate?
The InChIKey is YEQJFHYEEDVMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3NO4/c1-12(21)23-15(6-5-7-16(17,18)19)8-10-20(11-9-15)13(22)24-14(2,3)4/h5-6H,7-11H2,1-4H3.
What are the key properties of tert-butyl 4-acetyloxy-4-(4,4,4-trifluorobut-1-enyl)piperidine-1-carboxylate?
tert-butyl 4-acetyloxy-4-(4,4,4-trifluorobut-1-enyl)piperidine-1-carboxylate has a molecular weight of 351.37 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-acetyloxy-4-(4,4,4-trifluorobut-1-enyl)piperidine-1-carboxylate is sourced from PubChem (CID 123602656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).