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

C10H17NO2 — CID 102104419

IUPACmethyl (1R,5R,9R)-2-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2CCC[C@H]1NCC2
InChIInChI=1S/C10H17NO2/c1-13-10(12)9-7-3-2-4-8(9)11-6-5-7/h7-9,11H,2-6H2,1H3/t7-,8-,9-/m1/s1
InChIKeyORUCJLPDUIZTCS-IWSPIJDZSA-N
MW183.25 g/mol
LogP0.94
Rot. Bonds1

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

methyl (1R,5R,9R)-2-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 102104419) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is methyl (1R,5R,9R)-2-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5R,9R)-2-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID102104419
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Namemethyl (1R,5R,9R)-2-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2CCC[C@H]1NCC2
InChIInChI=1S/C10H17NO2/c1-13-10(12)9-7-3-2-4-8(9)11-6-5-7/h7-9,11H,2-6H2,1H3/t7-,8-,9-/m1/s1
InChIKeyORUCJLPDUIZTCS-IWSPIJDZSA-N
XLogP0.94
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5R,9R)-2-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of methyl (1R,5R,9R)-2-azabicyclo[3.3.1]nonane-9-carboxylate (CID 102104419) is methyl (1R,5R,9R)-2-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for methyl (1R,5R,9R)-2-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for methyl (1R,5R,9R)-2-azabicyclo[3.3.1]nonane-9-carboxylate is COC(=O)[C@@H]1[C@@H]2CCC[C@H]1NCC2.
What is the InChIKey of methyl (1R,5R,9R)-2-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is ORUCJLPDUIZTCS-IWSPIJDZSA-N. The full InChI is InChI=1S/C10H17NO2/c1-13-10(12)9-7-3-2-4-8(9)11-6-5-7/h7-9,11H,2-6H2,1H3/t7-,8-,9-/m1/s1.
What are the key properties of methyl (1R,5R,9R)-2-azabicyclo[3.3.1]nonane-9-carboxylate?
methyl (1R,5R,9R)-2-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 183.25 g/mol, XLogP of 0.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5R,9R)-2-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 102104419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).