[5-methoxy-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

C28H45F2N3O5 — CID 126573292

About [5-methoxy-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

[5-methoxy-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 126573292) has the molecular formula C28H45F2N3O5 and a molecular weight of 541.68 g/mol. Its IUPAC name is [5-methoxy-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: [5-methoxy-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: 126573292
• Molecular Formula: C28H45F2N3O5
• Molecular Weight: 541.68 g/mol
• Exact Mass: 541.33
• IUPAC Name: [5-methoxy-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: COC1C(OC(=O)N2CC(CCN3CCN(CC(F)F)CC3)C2)CCC2(CO2)C1C1(C)O[C@@H]1CC=C(C)C
• InChI: InChI=1S/C28H45F2N3O5/c1-19(2)5-6-22-27(3,38-22)25-24(35-4)21(7-9-28(25)18-36-28)37-26(34)33-15-20(16-33)8-10-31-11-13-32(14-12-31)17-23(29)30/h5,20-25H,6-18H2,1-4H3/t21?,22-,24?,25?,27?,28?/m1/s1
• InChIKey: AHQCJLFOSLNXLD-GPBGWMQRSA-N
• XLogP: 3.40
• TPSA: 70.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.68
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 [5-methoxy-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 [5-methoxy-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 126573292) is [5-methoxy-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 [5-methoxy-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 [5-methoxy-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 COC1C(OC(=O)N2CC(CCN3CCN(CC(F)F)CC3)C2)CCC2(CO2)C1C1(C)O[C@@H]1CC=C(C)C.

What is the InChIKey of [5-methoxy-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 AHQCJLFOSLNXLD-GPBGWMQRSA-N. The full InChI is InChI=1S/C28H45F2N3O5/c1-19(2)5-6-22-27(3,38-22)25-24(35-4)21(7-9-28(25)18-36-28)37-26(34)33-15-20(16-33)8-10-31-11-13-32(14-12-31)17-23(29)30/h5,20-25H,6-18H2,1-4H3/t21?,22-,24?,25?,27?,28?/m1/s1.

What are the key properties of [5-methoxy-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?

[5-methoxy-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 541.68 g/mol, XLogP of 3.40, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-methoxy-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 126573292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).