methyl (1R,2S,3S,5R)-2-benzyl-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate

C17H23NO2 — CID 90679937

IUPACmethyl (1R,2S,3S,5R)-2-benzyl-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2CC[C@H]([C@H]1Cc1ccccc1)N2C
InChIInChI=1S/C17H23NO2/c1-18-13-8-9-16(18)14(15(11-13)17(19)20-2)10-12-6-4-3-5-7-12/h3-7,13-16H,8-11H2,1-2H3/t13-,14+,15+,16-/m1/s1
InChIKeyGSJWAIREYVJCBA-FXUDXRNXSA-N
MW273.38 g/mol
LogP2.50
Rot. Bonds3

About methyl (1R,2S,3S,5R)-2-benzyl-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate

methyl (1R,2S,3S,5R)-2-benzyl-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 90679937) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is methyl (1R,2S,3S,5R)-2-benzyl-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3S,5R)-2-benzyl-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate
PubChem CID90679937
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Namemethyl (1R,2S,3S,5R)-2-benzyl-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2CC[C@H]([C@H]1Cc1ccccc1)N2C
InChIInChI=1S/C17H23NO2/c1-18-13-8-9-16(18)14(15(11-13)17(19)20-2)10-12-6-4-3-5-7-12/h3-7,13-16H,8-11H2,1-2H3/t13-,14+,15+,16-/m1/s1
InChIKeyGSJWAIREYVJCBA-FXUDXRNXSA-N
XLogP2.50
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (1R,2S,3S,5R)-2-benzyl-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3S,5R)-2-benzyl-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of methyl (1R,2S,3S,5R)-2-benzyl-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate (CID 90679937) is methyl (1R,2S,3S,5R)-2-benzyl-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for methyl (1R,2S,3S,5R)-2-benzyl-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for methyl (1R,2S,3S,5R)-2-benzyl-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate is COC(=O)[C@H]1C[C@H]2CC[C@H]([C@H]1Cc1ccccc1)N2C.
What is the InChIKey of methyl (1R,2S,3S,5R)-2-benzyl-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is GSJWAIREYVJCBA-FXUDXRNXSA-N. The full InChI is InChI=1S/C17H23NO2/c1-18-13-8-9-16(18)14(15(11-13)17(19)20-2)10-12-6-4-3-5-7-12/h3-7,13-16H,8-11H2,1-2H3/t13-,14+,15+,16-/m1/s1.
What are the key properties of methyl (1R,2S,3S,5R)-2-benzyl-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate?
methyl (1R,2S,3S,5R)-2-benzyl-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 273.38 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3S,5R)-2-benzyl-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 90679937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).