N-(2-methoxyethyl)-8-methyl-2-(3-methylbutanoyl)-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid

C18H30F3N3O6 — CID 155864199

About N-(2-methoxyethyl)-8-methyl-2-(3-methylbutanoyl)-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid

N-(2-methoxyethyl)-8-methyl-2-(3-methylbutanoyl)-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155864199) has the molecular formula C18H30F3N3O6 and a molecular weight of 441.45 g/mol. Its IUPAC name is N-(2-methoxyethyl)-8-methyl-2-(3-methylbutanoyl)-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-(2-methoxyethyl)-8-methyl-2-(3-methylbutanoyl)-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155864199
• Molecular Formula: C18H30F3N3O6
• Molecular Weight: 441.45 g/mol
• Exact Mass: 441.21
• IUPAC Name: N-(2-methoxyethyl)-8-methyl-2-(3-methylbutanoyl)-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: COCCNC(=O)C1COC2(CN(C(=O)CC(C)C)C2)CN1C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H29N3O4.C2HF3O2/c1-12(2)7-14(20)19-10-16(11-19)9-18(3)13(8-23-16)15(21)17-5-6-22-4;3-2(4,5)1(6)7/h12-13H,5-11H2,1-4H3,(H,17,21);(H,6,7)
• InChIKey: IQDFCPAZYLJYHQ-UHFFFAOYSA-N
• XLogP: 0.34
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.45
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-8-methyl-2-(3-methylbutanoyl)-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-(2-methoxyethyl)-8-methyl-2-(3-methylbutanoyl)-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid (CID 155864199) is N-(2-methoxyethyl)-8-methyl-2-(3-methylbutanoyl)-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-(2-methoxyethyl)-8-methyl-2-(3-methylbutanoyl)-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-(2-methoxyethyl)-8-methyl-2-(3-methylbutanoyl)-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid is COCCNC(=O)C1COC2(CN(C(=O)CC(C)C)C2)CN1C.O=C(O)C(F)(F)F.

What is the InChIKey of N-(2-methoxyethyl)-8-methyl-2-(3-methylbutanoyl)-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is IQDFCPAZYLJYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O4.C2HF3O2/c1-12(2)7-14(20)19-10-16(11-19)9-18(3)13(8-23-16)15(21)17-5-6-22-4;3-2(4,5)1(6)7/h12-13H,5-11H2,1-4H3,(H,17,21);(H,6,7).

What are the key properties of N-(2-methoxyethyl)-8-methyl-2-(3-methylbutanoyl)-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid?

N-(2-methoxyethyl)-8-methyl-2-(3-methylbutanoyl)-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 441.45 g/mol, XLogP of 0.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxyethyl)-8-methyl-2-(3-methylbutanoyl)-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155864199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).