tert-butyl 3-(4,5,5-trifluoropent-4-enoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C17H24F3NO3 — CID 171950158

IUPACtert-butyl 3-(4,5,5-trifluoropent-4-enoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(C(=O)CCC(F)=C(F)F)C2
InChIInChI=1S/C17H24F3NO3/c1-17(2,3)24-16(23)21-11-4-5-12(21)9-10(8-11)14(22)7-6-13(18)15(19)20/h10-12H,4-9H2,1-3H3
InChIKeyYCOJTBXXXKGYKD-UHFFFAOYSA-N
MW347.38 g/mol
LogP4.59
Rot. Bonds4

About tert-butyl 3-(4,5,5-trifluoropent-4-enoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-(4,5,5-trifluoropent-4-enoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171950158) has the molecular formula C17H24F3NO3 and a molecular weight of 347.38 g/mol. Its IUPAC name is tert-butyl 3-(4,5,5-trifluoropent-4-enoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4,5,5-trifluoropent-4-enoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171950158
Molecular FormulaC17H24F3NO3
Molecular Weight347.38 g/mol
Exact Mass347.17
IUPAC Nametert-butyl 3-(4,5,5-trifluoropent-4-enoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(C(=O)CCC(F)=C(F)F)C2
InChIInChI=1S/C17H24F3NO3/c1-17(2,3)24-16(23)21-11-4-5-12(21)9-10(8-11)14(22)7-6-13(18)15(19)20/h10-12H,4-9H2,1-3H3
InChIKeyYCOJTBXXXKGYKD-UHFFFAOYSA-N
XLogP4.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 3-(4,5,5-trifluoropent-4-enoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

tert-butyl (1S,3R,5S)-3-(4,4,4-trifluoro-3-oxobutyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58278676
Tert-butyl 2-(4,4-difluoro-3-oxobutanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 139482643
Tert-butyl 3-oxo-2-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 142428867
tert-butyl (1R,2R,4S,5S)-2,4-difluoro-1-methyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 176145507
tert-butyl (1S,3S,5S)-3-(4,4,4-trifluoro-3-oxobutyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 123889058
Tert-butyl 3-(6-fluorohexanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938015
Tert-butyl 3-[2-(trifluoromethyl)prop-2-enoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938065
Tert-butyl 3-(5-fluoropentanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938695
Tert-butyl 3-(5,5,5-trifluoropentanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171950133
4,5,5-Trifluoro-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one
CID 171950157
Tert-butyl 3-(4,5,5-trifluoropent-4-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950169
8-Azabicyclo[3.2.1]octane-8-carboxylic acid, 3-acetyl-, 1,1-dimethylethyl ester
CID 46941823

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4,5,5-trifluoropent-4-enoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-(4,5,5-trifluoropent-4-enoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171950158) is tert-butyl 3-(4,5,5-trifluoropent-4-enoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(4,5,5-trifluoropent-4-enoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-(4,5,5-trifluoropent-4-enoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC(C(=O)CCC(F)=C(F)F)C2.
What is the InChIKey of tert-butyl 3-(4,5,5-trifluoropent-4-enoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is YCOJTBXXXKGYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3NO3/c1-17(2,3)24-16(23)21-11-4-5-12(21)9-10(8-11)14(22)7-6-13(18)15(19)20/h10-12H,4-9H2,1-3H3.
What are the key properties of tert-butyl 3-(4,5,5-trifluoropent-4-enoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-(4,5,5-trifluoropent-4-enoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 347.38 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4,5,5-trifluoropent-4-enoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171950158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).