(1S,3R,5R)-3-ethyl-9-methyl-9-azabicyclo[3.3.1]nonan-2-one

C11H19NO — CID 175626376

IUPAC(1S,3R,5R)-3-ethyl-9-methyl-9-azabicyclo[3.3.1]nonan-2-one
SMILESCC[C@@H]1C[C@H]2CCC[C@@H](C1=O)N2C
InChIInChI=1S/C11H19NO/c1-3-8-7-9-5-4-6-10(11(8)13)12(9)2/h8-10H,3-7H2,1-2H3/t8-,9-,10+/m1/s1
InChIKeyAREFTIROSXOJPN-BBBLOLIVSA-N
MW181.28 g/mol
LogP1.84
Rot. Bonds1

About (1S,3R,5R)-3-ethyl-9-methyl-9-azabicyclo[3.3.1]nonan-2-one

(1S,3R,5R)-3-ethyl-9-methyl-9-azabicyclo[3.3.1]nonan-2-one (PubChem CID 175626376) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is (1S,3R,5R)-3-ethyl-9-methyl-9-azabicyclo[3.3.1]nonan-2-one.

Molecular Properties

Compound Name(1S,3R,5R)-3-ethyl-9-methyl-9-azabicyclo[3.3.1]nonan-2-one
PubChem CID175626376
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name(1S,3R,5R)-3-ethyl-9-methyl-9-azabicyclo[3.3.1]nonan-2-one
SMILESCC[C@@H]1C[C@H]2CCC[C@@H](C1=O)N2C
InChIInChI=1S/C11H19NO/c1-3-8-7-9-5-4-6-10(11(8)13)12(9)2/h8-10H,3-7H2,1-2H3/t8-,9-,10+/m1/s1
InChIKeyAREFTIROSXOJPN-BBBLOLIVSA-N
XLogP1.84
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,5R)-3-ethyl-9-methyl-9-azabicyclo[3.3.1]nonan-2-one?
The IUPAC name of (1S,3R,5R)-3-ethyl-9-methyl-9-azabicyclo[3.3.1]nonan-2-one (CID 175626376) is (1S,3R,5R)-3-ethyl-9-methyl-9-azabicyclo[3.3.1]nonan-2-one.
What is the SMILES notation for (1S,3R,5R)-3-ethyl-9-methyl-9-azabicyclo[3.3.1]nonan-2-one?
The canonical SMILES for (1S,3R,5R)-3-ethyl-9-methyl-9-azabicyclo[3.3.1]nonan-2-one is CC[C@@H]1C[C@H]2CCC[C@@H](C1=O)N2C.
What is the InChIKey of (1S,3R,5R)-3-ethyl-9-methyl-9-azabicyclo[3.3.1]nonan-2-one?
The InChIKey is AREFTIROSXOJPN-BBBLOLIVSA-N. The full InChI is InChI=1S/C11H19NO/c1-3-8-7-9-5-4-6-10(11(8)13)12(9)2/h8-10H,3-7H2,1-2H3/t8-,9-,10+/m1/s1.
What are the key properties of (1S,3R,5R)-3-ethyl-9-methyl-9-azabicyclo[3.3.1]nonan-2-one?
(1S,3R,5R)-3-ethyl-9-methyl-9-azabicyclo[3.3.1]nonan-2-one has a molecular weight of 181.28 g/mol, XLogP of 1.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5R)-3-ethyl-9-methyl-9-azabicyclo[3.3.1]nonan-2-one is sourced from PubChem (CID 175626376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).