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

C9H19NO3 — CID 90478671

IUPAC(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-one;dihydrate
SMILESCN1[C@@H]2CCC[C@H]1CC(=O)C2.O.O
InChIInChI=1S/C9H15NO.2H2O/c1-10-7-3-2-4-8(10)6-9(11)5-7;;/h7-8H,2-6H2,1H3;2*1H2/t7-,8+;;
InChIKeyNZAPDOMRSHZHNJ-QFHMQQKOSA-N
MW189.25 g/mol
LogP-0.45
Rot. Bonds

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

(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-one;dihydrate (PubChem CID 90478671) has the molecular formula C9H19NO3 and a molecular weight of 189.25 g/mol. Its IUPAC name is (1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-one;dihydrate.

Molecular Properties

Compound Name(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-one;dihydrate
PubChem CID90478671
Molecular FormulaC9H19NO3
Molecular Weight189.25 g/mol
Exact Mass189.14
IUPAC Name(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-one;dihydrate
SMILESCN1[C@@H]2CCC[C@H]1CC(=O)C2.O.O
InChIInChI=1S/C9H15NO.2H2O/c1-10-7-3-2-4-8(10)6-9(11)5-7;;/h7-8H,2-6H2,1H3;2*1H2/t7-,8+;;
InChIKeyNZAPDOMRSHZHNJ-QFHMQQKOSA-N
XLogP-0.45
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.25
LogP ≤ 5-0.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-one;dihydrate?
The IUPAC name of (1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-one;dihydrate (CID 90478671) is (1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-one;dihydrate.
What is the SMILES notation for (1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-one;dihydrate?
The canonical SMILES for (1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-one;dihydrate is CN1[C@@H]2CCC[C@H]1CC(=O)C2.O.O.
What is the InChIKey of (1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-one;dihydrate?
The InChIKey is NZAPDOMRSHZHNJ-QFHMQQKOSA-N. The full InChI is InChI=1S/C9H15NO.2H2O/c1-10-7-3-2-4-8(10)6-9(11)5-7;;/h7-8H,2-6H2,1H3;2*1H2/t7-,8+;;.
What are the key properties of (1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-one;dihydrate?
(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-one;dihydrate has a molecular weight of 189.25 g/mol, XLogP of -0.45, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-one;dihydrate is sourced from PubChem (CID 90478671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).