9-[3-(methoxymethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-one

C16H21NO2 — CID 62714126

IUPAC9-[3-(methoxymethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-one
SMILESCOCc1cccc(N2C3CCCC2CC(=O)C3)c1
InChIInChI=1S/C16H21NO2/c1-19-11-12-4-2-5-13(8-12)17-14-6-3-7-15(17)10-16(18)9-14/h2,4-5,8,14-15H,3,6-7,9-11H2,1H3
InChIKeyDAQJLRSWSPJJKS-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.92
Rot. Bonds3

About 9-[3-(methoxymethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-one

9-[3-(methoxymethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-one (PubChem CID 62714126) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 9-[3-(methoxymethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name9-[3-(methoxymethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-one
PubChem CID62714126
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name9-[3-(methoxymethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-one
SMILESCOCc1cccc(N2C3CCCC2CC(=O)C3)c1
InChIInChI=1S/C16H21NO2/c1-19-11-12-4-2-5-13(8-12)17-14-6-3-7-15(17)10-16(18)9-14/h2,4-5,8,14-15H,3,6-7,9-11H2,1H3
InChIKeyDAQJLRSWSPJJKS-UHFFFAOYSA-N
XLogP2.92
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-[3-(methoxymethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-one?
The IUPAC name of 9-[3-(methoxymethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-one (CID 62714126) is 9-[3-(methoxymethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for 9-[3-(methoxymethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for 9-[3-(methoxymethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-one is COCc1cccc(N2C3CCCC2CC(=O)C3)c1.
What is the InChIKey of 9-[3-(methoxymethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-one?
The InChIKey is DAQJLRSWSPJJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-19-11-12-4-2-5-13(8-12)17-14-6-3-7-15(17)10-16(18)9-14/h2,4-5,8,14-15H,3,6-7,9-11H2,1H3.
What are the key properties of 9-[3-(methoxymethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-one?
9-[3-(methoxymethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-one has a molecular weight of 259.35 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(methoxymethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 62714126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).