7-(hydroxymethyl)-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-2,4-dione

C12H19NO3 — CID 134857778

IUPAC7-(hydroxymethyl)-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-2,4-dione
SMILESCC1(CO)CC2(C)CC(C)(C1)C(=O)NC2=O
InChIInChI=1S/C12H19NO3/c1-10(7-14)4-11(2)6-12(3,5-10)9(16)13-8(11)15/h14H,4-7H2,1-3H3,(H,13,15,16)
InChIKeyNZKKKUWILKPEGE-UHFFFAOYSA-N
MW225.29 g/mol
LogP0.84
Rot. Bonds1

About 7-(hydroxymethyl)-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-2,4-dione

7-(hydroxymethyl)-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-2,4-dione (PubChem CID 134857778) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 7-(hydroxymethyl)-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-2,4-dione.

Molecular Properties

Compound Name7-(hydroxymethyl)-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-2,4-dione
PubChem CID134857778
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name7-(hydroxymethyl)-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-2,4-dione
SMILESCC1(CO)CC2(C)CC(C)(C1)C(=O)NC2=O
InChIInChI=1S/C12H19NO3/c1-10(7-14)4-11(2)6-12(3,5-10)9(16)13-8(11)15/h14H,4-7H2,1-3H3,(H,13,15,16)
InChIKeyNZKKKUWILKPEGE-UHFFFAOYSA-N
XLogP0.84
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1S,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid
CID 2049796
N-ethyl-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide
CID 4731050
1,5,7-trimethyl-7-(pyrrolidine-1-carbonyl)-3-azabicyclo[3.3.1]nonane-2,4-dione
CID 4731061
2-[2-[(1R,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbonyl]oxyethyldisulfanyl]ethyl (1R,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylate
CID 101156574
2-[2-(1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbonyl)oxyethyldisulfanyl]ethyl 1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylate
CID 5232085
5-(hydroxymethyl)-1,3,5-trimethylcyclohexane-1,3-dicarboxylic acid
CID 129120880
7,7-bis(hydroxymethyl)-2-azaspiro[3.5]nonane-1,3-dione
CID 176808924
(4-methylpiperidin-4-yl)methanol
CID 22507737
(5R)-5-(hydroxymethyl)-5-methylpiperidin-2-one
CID 125181047
(1S,5R)-7-[(4R,5R)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-2,4-dione
CID 10873431
(1S,5S)-7-[(4R,5R)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-2,4-dione
CID 15195144
1,5,7-trimethyl-7-(4-methylpiperidine-1-carbonyl)-3-azabicyclo[3.3.1]nonane-2,4-dione
CID 4731068

Frequently Asked Questions

What is the IUPAC name of 7-(hydroxymethyl)-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-2,4-dione?
The IUPAC name of 7-(hydroxymethyl)-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-2,4-dione (CID 134857778) is 7-(hydroxymethyl)-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-2,4-dione.
What is the SMILES notation for 7-(hydroxymethyl)-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-2,4-dione?
The canonical SMILES for 7-(hydroxymethyl)-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-2,4-dione is CC1(CO)CC2(C)CC(C)(C1)C(=O)NC2=O.
What is the InChIKey of 7-(hydroxymethyl)-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-2,4-dione?
The InChIKey is NZKKKUWILKPEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-10(7-14)4-11(2)6-12(3,5-10)9(16)13-8(11)15/h14H,4-7H2,1-3H3,(H,13,15,16).
What are the key properties of 7-(hydroxymethyl)-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-2,4-dione?
7-(hydroxymethyl)-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-2,4-dione has a molecular weight of 225.29 g/mol, XLogP of 0.84, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(hydroxymethyl)-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-2,4-dione is sourced from PubChem (CID 134857778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).