[(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]azetidine-1-carboxylate

C26H42F2N2O5 — CID 146543947

About [(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]azetidine-1-carboxylate

[(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]azetidine-1-carboxylate (PubChem CID 146543947) has the molecular formula C26H42F2N2O5 and a molecular weight of 500.63 g/mol. Its IUPAC name is [(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: [(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]azetidine-1-carboxylate
• PubChem CID: 146543947
• Molecular Formula: C26H42F2N2O5
• Molecular Weight: 500.63 g/mol
• Exact Mass: 500.31
• IUPAC Name: [(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]azetidine-1-carboxylate
• SMILES: CO[C@H]1[C@H](C(C)(C)OCC=C(C)C)[C@]2(CC[C@H]1OC(=O)N1CC(CCN3CCC(F)(F)C3)C1)CO2
• InChI: InChI=1S/C26H42F2N2O5/c1-18(2)8-13-33-24(3,4)22-21(32-5)20(6-9-25(22)17-34-25)35-23(31)30-14-19(15-30)7-11-29-12-10-26(27,28)16-29/h8,19-22H,6-7,9-17H2,1-5H3/t20-,21-,22-,25+/m1/s1
• InChIKey: VIWITYRULRLKPW-XAISMOLKSA-N
• XLogP: 4.11
• TPSA: 63.77 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.63
LogP ≤ 5	4.11
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,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]azetidine-1-carboxylate?

The IUPAC name of [(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]azetidine-1-carboxylate (CID 146543947) is [(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]azetidine-1-carboxylate.

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

The canonical SMILES for [(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]azetidine-1-carboxylate is CO[C@H]1[C@H](C(C)(C)OCC=C(C)C)[C@]2(CC[C@H]1OC(=O)N1CC(CCN3CCC(F)(F)C3)C1)CO2.

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

The InChIKey is VIWITYRULRLKPW-XAISMOLKSA-N. The full InChI is InChI=1S/C26H42F2N2O5/c1-18(2)8-13-33-24(3,4)22-21(32-5)20(6-9-25(22)17-34-25)35-23(31)30-14-19(15-30)7-11-29-12-10-26(27,28)16-29/h8,19-22H,6-7,9-17H2,1-5H3/t20-,21-,22-,25+/m1/s1.

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

[(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]azetidine-1-carboxylate has a molecular weight of 500.63 g/mol, XLogP of 4.11, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]azetidine-1-carboxylate is sourced from PubChem (CID 146543947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).