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

C25H44N2O6 — CID 159437583

IUPACtert-butyl (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-methoxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(O)C2.COC1C[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO3.C12H21NO3/c1-13(2,3)17-12(15)14-9-5-6-10(14)8-11(7-9)16-4;1-12(2,3)16-11(15)13-8-4-5-9(13)7-10(14)6-8/h9-11H,5-8H2,1-4H3;8-10,14H,4-7H2,1-3H3/t9-,10+,11?;8-,9+,10?
InChIKeyLRTQDXOWVQNTMS-DGKGSUFYSA-N
MW468.64 g/mol
LogP4.47
Rot. Bonds1

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

tert-butyl (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-methoxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 159437583) has the molecular formula C25H44N2O6 and a molecular weight of 468.64 g/mol. Its IUPAC name is tert-butyl (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-methoxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-methoxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID159437583
Molecular FormulaC25H44N2O6
Molecular Weight468.64 g/mol
Exact Mass468.32
IUPAC Nametert-butyl (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-methoxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(O)C2.COC1C[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO3.C12H21NO3/c1-13(2,3)17-12(15)14-9-5-6-10(14)8-11(7-9)16-4;1-12(2,3)16-11(15)13-8-4-5-9(13)7-10(14)6-8/h9-11H,5-8H2,1-4H3;8-10,14H,4-7H2,1-3H3/t9-,10+,11?;8-,9+,10?
InChIKeyLRTQDXOWVQNTMS-DGKGSUFYSA-N
XLogP4.47
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.64
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

Ethyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 157818494
tert-butyl (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 158067862
(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol;2,2,2-trichloroethyl (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 160835526
(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 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;octan-3-ol;hydrochloride
CID 161890309
tert-butyl (1S,5R)-3-(2-hydroxyethoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 177750365
tert-butyl (2R)-2-[2-hydroxy-3-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]propyl]piperidine-1-carboxylate
CID 11015446
8-[4-(3-Hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)butyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol
CID 11724595
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
(1S,5R)-8-[6-[(1S,5R)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]hexyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol
CID 100917109

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-methoxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-methoxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 159437583) is tert-butyl (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-methoxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-methoxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-methoxy-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(O)C2.COC1C[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-methoxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is LRTQDXOWVQNTMS-DGKGSUFYSA-N. The full InChI is InChI=1S/C13H23NO3.C12H21NO3/c1-13(2,3)17-12(15)14-9-5-6-10(14)8-11(7-9)16-4;1-12(2,3)16-11(15)13-8-4-5-9(13)7-10(14)6-8/h9-11H,5-8H2,1-4H3;8-10,14H,4-7H2,1-3H3/t9-,10+,11?;8-,9+,10?.
What are the key properties of tert-butyl (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-methoxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-methoxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 468.64 g/mol, XLogP of 4.47, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-methoxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 159437583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).