2,2-difluoroethyl 3-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylate

C14H23F2NO2 — CID 59614205

IUPAC2,2-difluoroethyl 3-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)C1CC2CCC(C1)N2C(=O)OCC(F)F
InChIInChI=1S/C14H23F2NO2/c1-14(2,3)9-6-10-4-5-11(7-9)17(10)13(18)19-8-12(15)16/h9-12H,4-8H2,1-3H3
InChIKeyKBNJQQLFBWOQCY-UHFFFAOYSA-N
MW275.34 g/mol
LogP3.68
Rot. Bonds2

About 2,2-difluoroethyl 3-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylate

2,2-difluoroethyl 3-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 59614205) has the molecular formula C14H23F2NO2 and a molecular weight of 275.34 g/mol. Its IUPAC name is 2,2-difluoroethyl 3-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name2,2-difluoroethyl 3-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID59614205
Molecular FormulaC14H23F2NO2
Molecular Weight275.34 g/mol
Exact Mass275.17
IUPAC Name2,2-difluoroethyl 3-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)C1CC2CCC(C1)N2C(=O)OCC(F)F
InChIInChI=1S/C14H23F2NO2/c1-14(2,3)9-6-10-4-5-11(7-9)17(10)13(18)19-8-12(15)16/h9-12H,4-8H2,1-3H3
InChIKeyKBNJQQLFBWOQCY-UHFFFAOYSA-N
XLogP3.68
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-dimethylpropyl 3-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 59433147
1-(3-tert-butyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 70825449
2-methylpropyl (5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 166764569
1-[(1S,5R)-3-tert-butyl-8-azabicyclo[3.2.1]octan-8-yl]-2-(dimethylamino)ethanone
CID 164785458
1-(3-tert-butyl-8-azabicyclo[3.2.1]octan-8-yl)-4,4-dimethylpentan-1-one
CID 171421265
(3-tert-butyl-8-azabicyclo[3.2.1]octan-8-yl)-cyclobutylmethanone;3-tert-butyl-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide;2,2-dimethylpropyl 3-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylate;methane;bis(2-methylpropyl 3-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylate)
CID 157372944
oxolan-2-yl 3-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 59614228
(1S,5R)-3-tert-butyl-N-methyl-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 164785292
ethyl 3-ethyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70658238
ethyl 3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 73110477
8-ethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 22958903
propyl 3-propan-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 59598948

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl 3-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of 2,2-difluoroethyl 3-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 59614205) is 2,2-difluoroethyl 3-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for 2,2-difluoroethyl 3-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for 2,2-difluoroethyl 3-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)C1CC2CCC(C1)N2C(=O)OCC(F)F.
What is the InChIKey of 2,2-difluoroethyl 3-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is KBNJQQLFBWOQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F2NO2/c1-14(2,3)9-6-10-4-5-11(7-9)17(10)13(18)19-8-12(15)16/h9-12H,4-8H2,1-3H3.
What are the key properties of 2,2-difluoroethyl 3-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
2,2-difluoroethyl 3-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 275.34 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl 3-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 59614205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).