1-O'-tert-butyl 2-O'-methyl (2'S)-5-cyclopropyl-1,1-difluoro-9-methoxyspiro[2H-pyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S)-5-cyclopropyl-9-methoxy-1-oxospiro[2H-pyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1',2'-dicarboxylate

C52H60F2N4O13 — CID 157241430

About 1-O'-tert-butyl 2-O'-methyl (2'S)-5-cyclopropyl-1,1-difluoro-9-methoxyspiro[2H-pyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S)-5-cyclopropyl-9-methoxy-1-oxospiro[2H-pyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1',2'-dicarboxylate

1-O'-tert-butyl 2-O'-methyl (2'S)-5-cyclopropyl-1,1-difluoro-9-methoxyspiro[2H-pyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S)-5-cyclopropyl-9-methoxy-1-oxospiro[2H-pyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1',2'-dicarboxylate (PubChem CID 157241430) has the molecular formula C52H60F2N4O13 and a molecular weight of 987.06 g/mol. Its IUPAC name is 1-O'-tert-butyl 2-O'-methyl (2'S)-5-cyclopropyl-1,1-difluoro-9-methoxyspiro[2H-pyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S)-5-cyclopropyl-9-methoxy-1-oxospiro[2H-pyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1',2'-dicarboxylate.

Molecular Properties

• Compound Name: 1-O'-tert-butyl 2-O'-methyl (2'S)-5-cyclopropyl-1,1-difluoro-9-methoxyspiro[2H-pyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S)-5-cyclopropyl-9-methoxy-1-oxospiro[2H-pyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1',2'-dicarboxylate
• PubChem CID: 157241430
• Molecular Formula: C52H60F2N4O13
• Molecular Weight: 987.06 g/mol
• Exact Mass: 986.41
• IUPAC Name: 1-O'-tert-butyl 2-O'-methyl (2'S)-5-cyclopropyl-1,1-difluoro-9-methoxyspiro[2H-pyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S)-5-cyclopropyl-9-methoxy-1-oxospiro[2H-pyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1',2'-dicarboxylate
• SMILES: COC(=O)[C@@H]1CC2(CC(=O)c3c(c(C4CC4)nc4ccc(OC)cc34)O2)CN1C(=O)OC(C)(C)C.COC(=O)[C@@H]1CC2(CN1C(=O)OC(C)(C)C)CC(F)(F)c1c(c(C3CC3)nc3ccc(OC)cc13)O2
• InChI: InChI=1S/C26H30F2N2O6.C26H30N2O7/c1-24(2,3)36-23(32)30-13-25(11-18(30)22(31)34-5)12-26(27,28)19-16-10-15(33-4)8-9-17(16)29-20(14-6-7-14)21(19)35-25;1-25(2,3)35-24(31)28-13-26(11-18(28)23(30)33-5)12-19(29)20-16-10-15(32-4)8-9-17(16)27-21(14-6-7-14)22(20)34-26/h8-10,14,18H,6-7,11-13H2,1-5H3;8-10,14,18H,6-7,11-13H2,1-5H3/t18-,25?;18-,26?/m00/s1
• InChIKey: AVGLLYDZOKYXCQ-RCMHZYDISA-N
• XLogP: 8.92
• TPSA: 191.45 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	987.06
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O'-tert-butyl 2-O'-methyl (2'S)-5-cyclopropyl-1,1-difluoro-9-methoxyspiro[2H-pyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S)-5-cyclopropyl-9-methoxy-1-oxospiro[2H-pyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1',2'-dicarboxylate?

The IUPAC name of 1-O'-tert-butyl 2-O'-methyl (2'S)-5-cyclopropyl-1,1-difluoro-9-methoxyspiro[2H-pyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S)-5-cyclopropyl-9-methoxy-1-oxospiro[2H-pyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1',2'-dicarboxylate (CID 157241430) is 1-O'-tert-butyl 2-O'-methyl (2'S)-5-cyclopropyl-1,1-difluoro-9-methoxyspiro[2H-pyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S)-5-cyclopropyl-9-methoxy-1-oxospiro[2H-pyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1',2'-dicarboxylate.

What is the SMILES notation for 1-O'-tert-butyl 2-O'-methyl (2'S)-5-cyclopropyl-1,1-difluoro-9-methoxyspiro[2H-pyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S)-5-cyclopropyl-9-methoxy-1-oxospiro[2H-pyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1',2'-dicarboxylate?

The canonical SMILES for 1-O'-tert-butyl 2-O'-methyl (2'S)-5-cyclopropyl-1,1-difluoro-9-methoxyspiro[2H-pyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S)-5-cyclopropyl-9-methoxy-1-oxospiro[2H-pyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1',2'-dicarboxylate is COC(=O)[C@@H]1CC2(CC(=O)c3c(c(C4CC4)nc4ccc(OC)cc34)O2)CN1C(=O)OC(C)(C)C.COC(=O)[C@@H]1CC2(CN1C(=O)OC(C)(C)C)CC(F)(F)c1c(c(C3CC3)nc3ccc(OC)cc13)O2.

What is the InChIKey of 1-O'-tert-butyl 2-O'-methyl (2'S)-5-cyclopropyl-1,1-difluoro-9-methoxyspiro[2H-pyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S)-5-cyclopropyl-9-methoxy-1-oxospiro[2H-pyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1',2'-dicarboxylate?

The InChIKey is AVGLLYDZOKYXCQ-RCMHZYDISA-N. The full InChI is InChI=1S/C26H30F2N2O6.C26H30N2O7/c1-24(2,3)36-23(32)30-13-25(11-18(30)22(31)34-5)12-26(27,28)19-16-10-15(33-4)8-9-17(16)29-20(14-6-7-14)21(19)35-25;1-25(2,3)35-24(31)28-13-26(11-18(28)23(30)33-5)12-19(29)20-16-10-15(32-4)8-9-17(16)27-21(14-6-7-14)22(20)34-26/h8-10,14,18H,6-7,11-13H2,1-5H3;8-10,14,18H,6-7,11-13H2,1-5H3/t18-,25?;18-,26?/m00/s1.

What are the key properties of 1-O'-tert-butyl 2-O'-methyl (2'S)-5-cyclopropyl-1,1-difluoro-9-methoxyspiro[2H-pyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S)-5-cyclopropyl-9-methoxy-1-oxospiro[2H-pyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1',2'-dicarboxylate?

1-O'-tert-butyl 2-O'-methyl (2'S)-5-cyclopropyl-1,1-difluoro-9-methoxyspiro[2H-pyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S)-5-cyclopropyl-9-methoxy-1-oxospiro[2H-pyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1',2'-dicarboxylate has a molecular weight of 987.06 g/mol, XLogP of 8.92, 6 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O'-tert-butyl 2-O'-methyl (2'S)-5-cyclopropyl-1,1-difluoro-9-methoxyspiro[2H-pyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S)-5-cyclopropyl-9-methoxy-1-oxospiro[2H-pyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1',2'-dicarboxylate is sourced from PubChem (CID 157241430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).