tert-butyl (1R,5S)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate;(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-3-ol

C21H38N2O4 — CID 159058244

IUPACtert-butyl (1R,5S)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate;(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-3-ol
SMILESCC1(O)C[C@H]2CC[C@@H](C1)N2.CC1(O)C[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO3.C8H15NO/c1-12(2,3)17-11(15)14-9-5-6-10(14)8-13(4,16)7-9;1-8(10)4-6-2-3-7(5-8)9-6/h9-10,16H,5-8H2,1-4H3;6-7,9-10H,2-5H2,1H3/t9-,10+,13?;6-,7+,8?
InChIKeyJYDCTFRPKJNBAV-VYMIIHLFSA-N
MW382.55 g/mol
LogP2.95
Rot. Bonds

About tert-butyl (1R,5S)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate;(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-3-ol

tert-butyl (1R,5S)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate;(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 159058244) has the molecular formula C21H38N2O4 and a molecular weight of 382.55 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate;(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Nametert-butyl (1R,5S)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate;(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID159058244
Molecular FormulaC21H38N2O4
Molecular Weight382.55 g/mol
Exact Mass382.28
IUPAC Nametert-butyl (1R,5S)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate;(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-3-ol
SMILESCC1(O)C[C@H]2CC[C@@H](C1)N2.CC1(O)C[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO3.C8H15NO/c1-12(2,3)17-11(15)14-9-5-6-10(14)8-13(4,16)7-9;1-8(10)4-6-2-3-7(5-8)9-6/h9-10,16H,5-8H2,1-4H3;6-7,9-10H,2-5H2,1H3/t9-,10+,13?;6-,7+,8?
InChIKeyJYDCTFRPKJNBAV-VYMIIHLFSA-N
XLogP2.95
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl (1R,5S)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate;(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-3-ol with MolForge

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Related Compounds

Tert-butyl 3-((tert-butylamino)methyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 91812183
tert-butyl (1R,5S)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate;oxolane
CID 157284120
Tert-butyl 3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-methyl-3-trimethylsilyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 159099083
tert-butyl (1S,5R)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate;methanol;(1S,5R)-3-methyl-8-azabicyclo[3.2.1]octan-3-ol;hydrochloride
CID 160173101
(1R,5S)-8-azabicyclo[3.2.1]octan-3-ol;tert-butyl (1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;hydrochloride
CID 160923094
8-Azabicyclo[3.2.1]octan-3-ol;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 160923095
tert-butyl (1R,5S)-3-methoxy-8-azabicyclo[3.2.1]octane-8-carboxylate;(1R,5S)-3-methoxy-8-azabicyclo[3.2.1]octane;hydrochloride
CID 161342971
tert-butyl (1R,2R,5R)-2-amino-8-azabicyclo[3.2.1]octane-8-carboxylate;methane;(1R,2R,5R)-2-methyl-8-azabicyclo[3.2.1]octane
CID 164990464
Ethyl 3-[8-(ethoxycarbonyl)-3-hydroxy-8-azabicyclo[3.2.1]oct-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 51063419
tert-butyl (1S,3S)-3-(2-aminoethyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 83903420
tert-butyl (1S,3S)-2'-oxo-8-azaspiro[bicyclo[3.2.1]octane-3,6'-[1,3]oxazinane]-8-carboxylate
CID 121207246
3'-Methyl-8-azaspiro[bicyclo[3.2.1]octane-3,6'-[1,3]oxazinan]-2'-one
CID 121207248

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate;(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of tert-butyl (1R,5S)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate;(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-3-ol (CID 159058244) is tert-butyl (1R,5S)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate;(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for tert-butyl (1R,5S)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate;(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for tert-butyl (1R,5S)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate;(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-3-ol is CC1(O)C[C@H]2CC[C@@H](C1)N2.CC1(O)C[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1R,5S)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate;(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is JYDCTFRPKJNBAV-VYMIIHLFSA-N. The full InChI is InChI=1S/C13H23NO3.C8H15NO/c1-12(2,3)17-11(15)14-9-5-6-10(14)8-13(4,16)7-9;1-8(10)4-6-2-3-7(5-8)9-6/h9-10,16H,5-8H2,1-4H3;6-7,9-10H,2-5H2,1H3/t9-,10+,13?;6-,7+,8?.
What are the key properties of tert-butyl (1R,5S)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate;(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-3-ol?
tert-butyl (1R,5S)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate;(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 382.55 g/mol, XLogP of 2.95, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate;(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 159058244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).