[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(4,4-difluoropiperidin-1-yl)ethyl]azetidine-1-carboxylate

C27H42F2N2O5 — CID 126573282

About [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(4,4-difluoropiperidin-1-yl)ethyl]azetidine-1-carboxylate

[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(4,4-difluoropiperidin-1-yl)ethyl]azetidine-1-carboxylate (PubChem CID 126573282) has the molecular formula C27H42F2N2O5 and a molecular weight of 512.64 g/mol. Its IUPAC name is [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(4,4-difluoropiperidin-1-yl)ethyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(4,4-difluoropiperidin-1-yl)ethyl]azetidine-1-carboxylate
• PubChem CID: 126573282
• Molecular Formula: C27H42F2N2O5
• Molecular Weight: 512.64 g/mol
• Exact Mass: 512.31
• IUPAC Name: [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(4,4-difluoropiperidin-1-yl)ethyl]azetidine-1-carboxylate
• SMILES: CO[C@@H]1[C@H](OC(=O)N2CC(CCN3CCC(F)(F)CC3)C2)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
• InChI: InChI=1S/C27H42F2N2O5/c1-18(2)5-6-21-25(3,36-21)23-22(33-4)20(7-9-26(23)17-34-26)35-24(32)31-15-19(16-31)8-12-30-13-10-27(28,29)11-14-30/h5,19-23H,6-17H2,1-4H3/t20-,21-,22-,23-,25+,26+/m1/s1
• InChIKey: LTJQTTILFMTEBN-AUKZVGPFSA-N
• XLogP: 4.25
• TPSA: 67.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.64
LogP ≤ 5	4.25
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 [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(4,4-difluoropiperidin-1-yl)ethyl]azetidine-1-carboxylate?

The IUPAC name of [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(4,4-difluoropiperidin-1-yl)ethyl]azetidine-1-carboxylate (CID 126573282) is [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(4,4-difluoropiperidin-1-yl)ethyl]azetidine-1-carboxylate.

What is the SMILES notation for [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(4,4-difluoropiperidin-1-yl)ethyl]azetidine-1-carboxylate?

The canonical SMILES for [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(4,4-difluoropiperidin-1-yl)ethyl]azetidine-1-carboxylate is CO[C@@H]1[C@H](OC(=O)N2CC(CCN3CCC(F)(F)CC3)C2)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C.

What is the InChIKey of [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(4,4-difluoropiperidin-1-yl)ethyl]azetidine-1-carboxylate?

The InChIKey is LTJQTTILFMTEBN-AUKZVGPFSA-N. The full InChI is InChI=1S/C27H42F2N2O5/c1-18(2)5-6-21-25(3,36-21)23-22(33-4)20(7-9-26(23)17-34-26)35-24(32)31-15-19(16-31)8-12-30-13-10-27(28,29)11-14-30/h5,19-23H,6-17H2,1-4H3/t20-,21-,22-,23-,25+,26+/m1/s1.

What are the key properties of [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(4,4-difluoropiperidin-1-yl)ethyl]azetidine-1-carboxylate?

[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(4,4-difluoropiperidin-1-yl)ethyl]azetidine-1-carboxylate has a molecular weight of 512.64 g/mol, XLogP of 4.25, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(4,4-difluoropiperidin-1-yl)ethyl]azetidine-1-carboxylate is sourced from PubChem (CID 126573282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).