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

C21H39ClN2O4 — CID 161342971

IUPACtert-butyl (1R,5S)-3-methoxy-8-azabicyclo[3.2.1]octane-8-carboxylate;(1R,5S)-3-methoxy-8-azabicyclo[3.2.1]octane;hydrochloride
SMILESCOC1C[C@H]2CC[C@@H](C1)N2.COC1C[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C.Cl
InChIInChI=1S/C13H23NO3.C8H15NO.ClH/c1-13(2,3)17-12(15)14-9-5-6-10(14)8-11(7-9)16-4;1-10-8-4-6-2-3-7(5-8)9-6;/h9-11H,5-8H2,1-4H3;6-9H,2-5H2,1H3;1H/t9-,10+,11?;6-,7+,8?;
InChIKeyVNMQTHUXZVYHNR-RJRJGXIBSA-N
MW419.01 g/mol
LogP3.90
Rot. Bonds2

About 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

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 (PubChem CID 161342971) has the molecular formula C21H39ClN2O4 and a molecular weight of 419.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl (1R,5S)-3-methoxy-8-azabicyclo[3.2.1]octane-8-carboxylate;(1R,5S)-3-methoxy-8-azabicyclo[3.2.1]octane;hydrochloride
PubChem CID161342971
Molecular FormulaC21H39ClN2O4
Molecular Weight419.01 g/mol
Exact Mass418.26
IUPAC Nametert-butyl (1R,5S)-3-methoxy-8-azabicyclo[3.2.1]octane-8-carboxylate;(1R,5S)-3-methoxy-8-azabicyclo[3.2.1]octane;hydrochloride
SMILESCOC1C[C@H]2CC[C@@H](C1)N2.COC1C[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C.Cl
InChIInChI=1S/C13H23NO3.C8H15NO.ClH/c1-13(2,3)17-12(15)14-9-5-6-10(14)8-11(7-9)16-4;1-10-8-4-6-2-3-7(5-8)9-6;/h9-11H,5-8H2,1-4H3;6-9H,2-5H2,1H3;1H/t9-,10+,11?;6-,7+,8?;
InChIKeyVNMQTHUXZVYHNR-RJRJGXIBSA-N
XLogP3.90
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.01
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

tert-butyl (1S,5R)-3-piperidin-4-yloxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70661546
Tert-butyl 3-piperidin-4-yloxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 77892100
Acetylene;tert-butyl 3-piperidin-4-yloxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 144185959
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
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
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 N-(8-azabicyclo[3.2.1]octan-3-yl)carbamate;tert-butyl N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)carbamate
CID 164961558
tert-butyl N-(8-azabicyclo[3.2.1]octan-3-yl)carbamate;tert-butyl N-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)carbamate
CID 164965351
tert-butyl N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)carbamate;8-methyl-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride
CID 165026282
tert-butyl 3-[ethyl(methyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;N-ethyl-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride
CID 165071961

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC1C[C@H]2CC[C@@H](C1)N2.COC1C[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C.Cl.
What is the InChIKey of 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?
The InChIKey is VNMQTHUXZVYHNR-RJRJGXIBSA-N. The full InChI is InChI=1S/C13H23NO3.C8H15NO.ClH/c1-13(2,3)17-12(15)14-9-5-6-10(14)8-11(7-9)16-4;1-10-8-4-6-2-3-7(5-8)9-6;/h9-11H,5-8H2,1-4H3;6-9H,2-5H2,1H3;1H/t9-,10+,11?;6-,7+,8?;.
What are the key properties of 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?
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 has a molecular weight of 419.01 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161342971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).