(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-one

C8H14NO+ — CID 698003

IUPAC(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-one
SMILESC[NH+]1[C@@H]2CC[C@H]1CC(=O)C2
InChIInChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3/p+1/t6-,7+
InChIKeyQQXLDOJGLXJCSE-KNVOCYPGSA-O
MW140.21 g/mol
LogP-0.61
Rot. Bonds

About (1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-one

(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-one (PubChem CID 698003) has the molecular formula C8H14NO+ and a molecular weight of 140.21 g/mol. Its IUPAC name is (1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-one
PubChem CID698003
Molecular FormulaC8H14NO+
Molecular Weight140.21 g/mol
Exact Mass140.11
IUPAC Name(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-one
SMILESC[NH+]1[C@@H]2CC[C@H]1CC(=O)C2
InChIInChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3/p+1/t6-,7+
InChIKeyQQXLDOJGLXJCSE-KNVOCYPGSA-O
XLogP-0.61
TPSA21.51 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.21
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-one?
The IUPAC name of (1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-one (CID 698003) is (1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-one?
The canonical SMILES for (1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-one is C[NH+]1[C@@H]2CC[C@H]1CC(=O)C2.
What is the InChIKey of (1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-one?
The InChIKey is QQXLDOJGLXJCSE-KNVOCYPGSA-O. The full InChI is InChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3/p+1/t6-,7+.
What are the key properties of (1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-one?
(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-one has a molecular weight of 140.21 g/mol, XLogP of -0.61, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 698003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).