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

C21H41N3O2 — CID 164990464

IUPACtert-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
SMILESC.CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](N)[C@H]1CC2.C[C@@H]1CC[C@@H]2CC[C@H]1N2
InChIInChI=1S/C12H22N2O2.C8H15N.CH4/c1-12(2,3)16-11(15)14-8-4-6-9(13)10(14)7-5-8;1-6-2-3-7-4-5-8(6)9-7;/h8-10H,4-7,13H2,1-3H3;6-9H,2-5H2,1H3;1H4/t8-,9-,10-;6-,7-,8-;/m11./s1
InChIKeyGTXNBWQXVOOUSW-CONFZEEFSA-N
MW367.58 g/mol
LogP4.05
Rot. Bonds

About 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

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 (PubChem CID 164990464) has the molecular formula C21H41N3O2 and a molecular weight of 367.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID164990464
Molecular FormulaC21H41N3O2
Molecular Weight367.58 g/mol
Exact Mass367.32
IUPAC Nametert-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
SMILESC.CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](N)[C@H]1CC2.C[C@@H]1CC[C@@H]2CC[C@H]1N2
InChIInChI=1S/C12H22N2O2.C8H15N.CH4/c1-12(2,3)16-11(15)14-8-4-6-9(13)10(14)7-5-8;1-6-2-3-7-4-5-8(6)9-7;/h8-10H,4-7,13H2,1-3H3;6-9H,2-5H2,1H3;1H4/t8-,9-,10-;6-,7-,8-;/m11./s1
InChIKeyGTXNBWQXVOOUSW-CONFZEEFSA-N
XLogP4.05
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.58
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](N)[C@H]1CC2.C[C@@H]1CC[C@@H]2CC[C@H]1N2.
What is the InChIKey of 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?
The InChIKey is GTXNBWQXVOOUSW-CONFZEEFSA-N. The full InChI is InChI=1S/C12H22N2O2.C8H15N.CH4/c1-12(2,3)16-11(15)14-8-4-6-9(13)10(14)7-5-8;1-6-2-3-7-4-5-8(6)9-7;/h8-10H,4-7,13H2,1-3H3;6-9H,2-5H2,1H3;1H4/t8-,9-,10-;6-,7-,8-;/m11./s1.
What are the key properties of 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?
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 has a molecular weight of 367.58 g/mol, XLogP of 4.05, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164990464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).