methyl (1R,5R,9R)-2-benzyl-2-azabicyclo[3.3.1]nonane-9-carboxylate

C17H23NO2 — CID 122188033

IUPACmethyl (1R,5R,9R)-2-benzyl-2-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2CCC[C@H]1N(Cc1ccccc1)CC2
InChIInChI=1S/C17H23NO2/c1-20-17(19)16-14-8-5-9-15(16)18(11-10-14)12-13-6-3-2-4-7-13/h2-4,6-7,14-16H,5,8-12H2,1H3/t14-,15-,16-/m1/s1
InChIKeyRZTOCSOLBKMUDJ-BZUAXINKSA-N
MW273.38 g/mol
LogP2.85
Rot. Bonds3

About methyl (1R,5R,9R)-2-benzyl-2-azabicyclo[3.3.1]nonane-9-carboxylate

methyl (1R,5R,9R)-2-benzyl-2-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 122188033) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is methyl (1R,5R,9R)-2-benzyl-2-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5R,9R)-2-benzyl-2-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID122188033
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Namemethyl (1R,5R,9R)-2-benzyl-2-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2CCC[C@H]1N(Cc1ccccc1)CC2
InChIInChI=1S/C17H23NO2/c1-20-17(19)16-14-8-5-9-15(16)18(11-10-14)12-13-6-3-2-4-7-13/h2-4,6-7,14-16H,5,8-12H2,1H3/t14-,15-,16-/m1/s1
InChIKeyRZTOCSOLBKMUDJ-BZUAXINKSA-N
XLogP2.85
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 ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5R,9R)-2-benzyl-2-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of methyl (1R,5R,9R)-2-benzyl-2-azabicyclo[3.3.1]nonane-9-carboxylate (CID 122188033) is methyl (1R,5R,9R)-2-benzyl-2-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for methyl (1R,5R,9R)-2-benzyl-2-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for methyl (1R,5R,9R)-2-benzyl-2-azabicyclo[3.3.1]nonane-9-carboxylate is COC(=O)[C@@H]1[C@@H]2CCC[C@H]1N(Cc1ccccc1)CC2.
What is the InChIKey of methyl (1R,5R,9R)-2-benzyl-2-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is RZTOCSOLBKMUDJ-BZUAXINKSA-N. The full InChI is InChI=1S/C17H23NO2/c1-20-17(19)16-14-8-5-9-15(16)18(11-10-14)12-13-6-3-2-4-7-13/h2-4,6-7,14-16H,5,8-12H2,1H3/t14-,15-,16-/m1/s1.
What are the key properties of methyl (1R,5R,9R)-2-benzyl-2-azabicyclo[3.3.1]nonane-9-carboxylate?
methyl (1R,5R,9R)-2-benzyl-2-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 273.38 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5R,9R)-2-benzyl-2-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 122188033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).