9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-one

C12H21NO — CID 62713752

IUPAC9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-one
SMILESCC(C)CN1C2CCCC1CC(=O)C2
InChIInChI=1S/C12H21NO/c1-9(2)8-13-10-4-3-5-11(13)7-12(14)6-10/h9-11H,3-8H2,1-2H3
InChIKeyYTJZZSBZQXHCQI-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.23
Rot. Bonds2

About 9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-one

9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-one (PubChem CID 62713752) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-one
PubChem CID62713752
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-one
SMILESCC(C)CN1C2CCCC1CC(=O)C2
InChIInChI=1S/C12H21NO/c1-9(2)8-13-10-4-3-5-11(13)7-12(14)6-10/h9-11H,3-8H2,1-2H3
InChIKeyYTJZZSBZQXHCQI-UHFFFAOYSA-N
XLogP2.23
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-one?
The IUPAC name of 9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-one (CID 62713752) is 9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for 9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for 9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-one is CC(C)CN1C2CCCC1CC(=O)C2.
What is the InChIKey of 9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-one?
The InChIKey is YTJZZSBZQXHCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-9(2)8-13-10-4-3-5-11(13)7-12(14)6-10/h9-11H,3-8H2,1-2H3.
What are the key properties of 9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-one?
9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-one has a molecular weight of 195.31 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 62713752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).