cyclopent-3-en-1-yl-[4-[(4-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid

C24H31F3N2O4 — CID 118742844

About cyclopent-3-en-1-yl-[4-[(4-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid

cyclopent-3-en-1-yl-[4-[(4-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 118742844) has the molecular formula C24H31F3N2O4 and a molecular weight of 468.52 g/mol. Its IUPAC name is cyclopent-3-en-1-yl-[4-[(4-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: cyclopent-3-en-1-yl-[4-[(4-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 118742844
• Molecular Formula: C24H31F3N2O4
• Molecular Weight: 468.52 g/mol
• Exact Mass: 468.22
• IUPAC Name: cyclopent-3-en-1-yl-[4-[(4-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(CN2CCOC3(CCN(C(=O)C4CC=CC4)CC3)C2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H30N2O2.C2HF3O2/c1-18-6-8-19(9-7-18)16-23-14-15-26-22(17-23)10-12-24(13-11-22)21(25)20-4-2-3-5-20;3-2(4,5)1(6)7/h2-3,6-9,20H,4-5,10-17H2,1H3;(H,6,7)
• InChIKey: HRNDRYJPOJVCSH-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.52
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclopent-3-en-1-yl-[4-[(4-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of cyclopent-3-en-1-yl-[4-[(4-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid (CID 118742844) is cyclopent-3-en-1-yl-[4-[(4-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for cyclopent-3-en-1-yl-[4-[(4-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for cyclopent-3-en-1-yl-[4-[(4-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid is Cc1ccc(CN2CCOC3(CCN(C(=O)C4CC=CC4)CC3)C2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of cyclopent-3-en-1-yl-[4-[(4-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid?

The InChIKey is HRNDRYJPOJVCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2.C2HF3O2/c1-18-6-8-19(9-7-18)16-23-14-15-26-22(17-23)10-12-24(13-11-22)21(25)20-4-2-3-5-20;3-2(4,5)1(6)7/h2-3,6-9,20H,4-5,10-17H2,1H3;(H,6,7).

What are the key properties of cyclopent-3-en-1-yl-[4-[(4-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid?

cyclopent-3-en-1-yl-[4-[(4-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 468.52 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopent-3-en-1-yl-[4-[(4-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).