[4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]ethyl]azetidine-1-carboxylate

C27H43F2N3O4 — CID 126643788

About [4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]ethyl]azetidine-1-carboxylate

[4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]ethyl]azetidine-1-carboxylate (PubChem CID 126643788) has the molecular formula C27H43F2N3O4 and a molecular weight of 511.65 g/mol. Its IUPAC name is [4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]ethyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]ethyl]azetidine-1-carboxylate
• PubChem CID: 126643788
• Molecular Formula: C27H43F2N3O4
• Molecular Weight: 511.65 g/mol
• Exact Mass: 511.32
• IUPAC Name: [4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]ethyl]azetidine-1-carboxylate
• SMILES: CC(C)=CC[C@H]1O[C@]1(C)C1CC(OC(=O)N2CC(CCN3CCN(CC(F)F)CC3)C2)CCC12CO2
• InChI: InChI=1S/C27H43F2N3O4/c1-19(2)4-5-23-26(3,36-23)22-14-21(6-8-27(22)18-34-27)35-25(33)32-15-20(16-32)7-9-30-10-12-31(13-11-30)17-24(28)29/h4,20-24H,5-18H2,1-3H3/t21?,22?,23-,26-,27?/m1/s1
• InChIKey: ADEPECSFVXRELE-SFTFZDGOSA-N
• XLogP: 3.78
• TPSA: 61.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.65
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]ethyl]azetidine-1-carboxylate?

The IUPAC name of [4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]ethyl]azetidine-1-carboxylate (CID 126643788) is [4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]ethyl]azetidine-1-carboxylate.

What is the SMILES notation for [4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]ethyl]azetidine-1-carboxylate?

The canonical SMILES for [4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]ethyl]azetidine-1-carboxylate is CC(C)=CC[C@H]1O[C@]1(C)C1CC(OC(=O)N2CC(CCN3CCN(CC(F)F)CC3)C2)CCC12CO2.

What is the InChIKey of [4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]ethyl]azetidine-1-carboxylate?

The InChIKey is ADEPECSFVXRELE-SFTFZDGOSA-N. The full InChI is InChI=1S/C27H43F2N3O4/c1-19(2)4-5-23-26(3,36-23)22-14-21(6-8-27(22)18-34-27)35-25(33)32-15-20(16-32)7-9-30-10-12-31(13-11-30)17-24(28)29/h4,20-24H,5-18H2,1-3H3/t21?,22?,23-,26-,27?/m1/s1.

What are the key properties of [4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]ethyl]azetidine-1-carboxylate?

[4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]ethyl]azetidine-1-carboxylate has a molecular weight of 511.65 g/mol, XLogP of 3.78, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]ethyl]azetidine-1-carboxylate is sourced from PubChem (CID 126643788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).