tert-butyl 6-hydroxy-3-methyl-2-azabicyclo[2.2.2]octane-2-carboxylate

C13H23NO3 — CID 118940566

IUPACtert-butyl 6-hydroxy-3-methyl-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCC1C2CCC(C(O)C2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO3/c1-8-9-5-6-10(11(15)7-9)14(8)12(16)17-13(2,3)4/h8-11,15H,5-7H2,1-4H3
InChIKeyQLMHTOYQUVMEPP-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.16
Rot. Bonds

About tert-butyl 6-hydroxy-3-methyl-2-azabicyclo[2.2.2]octane-2-carboxylate

tert-butyl 6-hydroxy-3-methyl-2-azabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 118940566) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is tert-butyl 6-hydroxy-3-methyl-2-azabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-hydroxy-3-methyl-2-azabicyclo[2.2.2]octane-2-carboxylate
PubChem CID118940566
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Nametert-butyl 6-hydroxy-3-methyl-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCC1C2CCC(C(O)C2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO3/c1-8-9-5-6-10(11(15)7-9)14(8)12(16)17-13(2,3)4/h8-11,15H,5-7H2,1-4H3
InChIKeyQLMHTOYQUVMEPP-UHFFFAOYSA-N
XLogP2.16
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,3S,4R,6S)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 146565067
(3S,6R)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
CID 162344035
2-O-tert-butyl 3-O-methyl (1R,3S,4S,6R)-6-hydroxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 86598902
tert-butyl (2S,6R)-4-hydroxy-2,6-dimethylpiperidine-1-carboxylate
CID 67823358
tert-butyl (1S,2S,3R,5R)-2-fluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 97290213
2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.2.0]heptane-3-carboxylic acid
CID 123610046
tert-butyl (6R)-2,6-dimethylpiperidine-1-carboxylate
CID 144878026
(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 89467354
tert-butyl 2-methyl-5-azabicyclo[2.1.1]hexane-5-carboxylate
CID 166076980
1-O-tert-butyl 2-O-methyl 4-hydroxy-5-methylpyrrolidine-1,2-dicarboxylate
CID 134257440
tert-butyl 3-methyl-6-oxo-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 118940554
tert-butyl 2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 68993003

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-hydroxy-3-methyl-2-azabicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of tert-butyl 6-hydroxy-3-methyl-2-azabicyclo[2.2.2]octane-2-carboxylate (CID 118940566) is tert-butyl 6-hydroxy-3-methyl-2-azabicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-hydroxy-3-methyl-2-azabicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for tert-butyl 6-hydroxy-3-methyl-2-azabicyclo[2.2.2]octane-2-carboxylate is CC1C2CCC(C(O)C2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-hydroxy-3-methyl-2-azabicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is QLMHTOYQUVMEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-8-9-5-6-10(11(15)7-9)14(8)12(16)17-13(2,3)4/h8-11,15H,5-7H2,1-4H3.
What are the key properties of tert-butyl 6-hydroxy-3-methyl-2-azabicyclo[2.2.2]octane-2-carboxylate?
tert-butyl 6-hydroxy-3-methyl-2-azabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 241.33 g/mol, XLogP of 2.16, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-hydroxy-3-methyl-2-azabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 118940566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).