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

C17H31NO2 — CID 59433147

IUPAC2,2-dimethylpropyl 3-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)COC(=O)N1C2CCC1CC(C(C)(C)C)C2
InChIInChI=1S/C17H31NO2/c1-16(2,3)11-20-15(19)18-13-7-8-14(18)10-12(9-13)17(4,5)6/h12-14H,7-11H2,1-6H3
InChIKeyPCUQPMGDCJWEJC-UHFFFAOYSA-N
MW281.44 g/mol
LogP4.46
Rot. Bonds1

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

2,2-dimethylpropyl 3-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 59433147) has the molecular formula C17H31NO2 and a molecular weight of 281.44 g/mol. Its IUPAC name is 2,2-dimethylpropyl 3-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropyl 3-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID59433147
Molecular FormulaC17H31NO2
Molecular Weight281.44 g/mol
Exact Mass281.24
IUPAC Name2,2-dimethylpropyl 3-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)COC(=O)N1C2CCC1CC(C(C)(C)C)C2
InChIInChI=1S/C17H31NO2/c1-16(2,3)11-20-15(19)18-13-7-8-14(18)10-12(9-13)17(4,5)6/h12-14H,7-11H2,1-6H3
InChIKeyPCUQPMGDCJWEJC-UHFFFAOYSA-N
XLogP4.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-difluoroethyl 3-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 59614205
(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
1-(3-tert-butyl-8-azabicyclo[3.2.1]octan-8-yl)-4,4-dimethylpentan-1-one
CID 171421265
1-(3-tert-butyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 70825449
1-[(1S,5R)-3-tert-butyl-8-azabicyclo[3.2.1]octan-8-yl]-2-(dimethylamino)ethanone
CID 164785458
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
2,2-dimethylpropyl 3-[4-(N-acetyl-4-fluoroanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 11951745
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
2,2-dimethylpropyl 3-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 59433156

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 3-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of 2,2-dimethylpropyl 3-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 59433147) is 2,2-dimethylpropyl 3-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for 2,2-dimethylpropyl 3-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for 2,2-dimethylpropyl 3-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)COC(=O)N1C2CCC1CC(C(C)(C)C)C2.
What is the InChIKey of 2,2-dimethylpropyl 3-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is PCUQPMGDCJWEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO2/c1-16(2,3)11-20-15(19)18-13-7-8-14(18)10-12(9-13)17(4,5)6/h12-14H,7-11H2,1-6H3.
What are the key properties of 2,2-dimethylpropyl 3-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
2,2-dimethylpropyl 3-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 281.44 g/mol, XLogP of 4.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 3-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 59433147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).