2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid

C11H17F3N2O4 — CID 118562508

IUPAC2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESCC1OC2(CCNCC2)CNC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C9H16N2O2.C2HF3O2/c1-7-8(12)11-6-9(13-7)2-4-10-5-3-9;3-2(4,5)1(6)7/h7,10H,2-6H2,1H3,(H,11,12);(H,6,7)
InChIKeyZHHMECHZZSCGGA-UHFFFAOYSA-N
MW298.26 g/mol
LogP0.28
Rot. Bonds

About 2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid

2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 118562508) has the molecular formula C11H17F3N2O4 and a molecular weight of 298.26 g/mol. Its IUPAC name is 2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
PubChem CID118562508
Molecular FormulaC11H17F3N2O4
Molecular Weight298.26 g/mol
Exact Mass298.11
IUPAC Name2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESCC1OC2(CCNCC2)CNC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C9H16N2O2.C2HF3O2/c1-7-8(12)11-6-9(13-7)2-4-10-5-3-9;3-2(4,5)1(6)7/h7,10H,2-6H2,1H3,(H,11,12);(H,6,7)
InChIKeyZHHMECHZZSCGGA-UHFFFAOYSA-N
XLogP0.28
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid (CID 118562508) is 2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid is CC1OC2(CCNCC2)CNC1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is ZHHMECHZZSCGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2.C2HF3O2/c1-7-8(12)11-6-9(13-7)2-4-10-5-3-9;3-2(4,5)1(6)7/h7,10H,2-6H2,1H3,(H,11,12);(H,6,7).
What are the key properties of 2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 298.26 g/mol, XLogP of 0.28, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118562508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).