1-O'-tert-butyl 2-O'-methyl (2'S)-1-oxo-9-phenylmethoxy-5-(trifluoromethyl)spiro[2H-pyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1',2'-dicarboxylate

C30H29F3N2O7 — CID 144570762

About 1-O'-tert-butyl 2-O'-methyl (2'S)-1-oxo-9-phenylmethoxy-5-(trifluoromethyl)spiro[2H-pyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1',2'-dicarboxylate

1-O'-tert-butyl 2-O'-methyl (2'S)-1-oxo-9-phenylmethoxy-5-(trifluoromethyl)spiro[2H-pyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1',2'-dicarboxylate (PubChem CID 144570762) has the molecular formula C30H29F3N2O7 and a molecular weight of 586.56 g/mol. Its IUPAC name is 1-O'-tert-butyl 2-O'-methyl (2'S)-1-oxo-9-phenylmethoxy-5-(trifluoromethyl)spiro[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)-1-oxo-9-phenylmethoxy-5-(trifluoromethyl)spiro[2H-pyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1',2'-dicarboxylate
• PubChem CID: 144570762
• Molecular Formula: C30H29F3N2O7
• Molecular Weight: 586.56 g/mol
• Exact Mass: 586.19
• IUPAC Name: 1-O'-tert-butyl 2-O'-methyl (2'S)-1-oxo-9-phenylmethoxy-5-(trifluoromethyl)spiro[2H-pyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1',2'-dicarboxylate
• SMILES: COC(=O)[C@@H]1CC2(CC(=O)c3c(c(C(F)(F)F)nc4ccc(OCc5ccccc5)cc34)O2)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C30H29F3N2O7/c1-28(2,3)42-27(38)35-16-29(13-21(35)26(37)39-4)14-22(36)23-19-12-18(40-15-17-8-6-5-7-9-17)10-11-20(19)34-25(24(23)41-29)30(31,32)33/h5-12,21H,13-16H2,1-4H3/t21-,29?/m0/s1
• InChIKey: MZDAECIZEFLHCQ-TYKNXJODSA-N
• XLogP: 5.72
• TPSA: 104.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.56
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-O'-tert-butyl 2-O'-methyl (2'S)-1-oxo-9-phenylmethoxy-5-(trifluoromethyl)spiro[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)-1-oxo-9-phenylmethoxy-5-(trifluoromethyl)spiro[2H-pyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1',2'-dicarboxylate (CID 144570762) is 1-O'-tert-butyl 2-O'-methyl (2'S)-1-oxo-9-phenylmethoxy-5-(trifluoromethyl)spiro[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)-1-oxo-9-phenylmethoxy-5-(trifluoromethyl)spiro[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)-1-oxo-9-phenylmethoxy-5-(trifluoromethyl)spiro[2H-pyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1',2'-dicarboxylate is COC(=O)[C@@H]1CC2(CC(=O)c3c(c(C(F)(F)F)nc4ccc(OCc5ccccc5)cc34)O2)CN1C(=O)OC(C)(C)C.

What is the InChIKey of 1-O'-tert-butyl 2-O'-methyl (2'S)-1-oxo-9-phenylmethoxy-5-(trifluoromethyl)spiro[2H-pyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1',2'-dicarboxylate?

The InChIKey is MZDAECIZEFLHCQ-TYKNXJODSA-N. The full InChI is InChI=1S/C30H29F3N2O7/c1-28(2,3)42-27(38)35-16-29(13-21(35)26(37)39-4)14-22(36)23-19-12-18(40-15-17-8-6-5-7-9-17)10-11-20(19)34-25(24(23)41-29)30(31,32)33/h5-12,21H,13-16H2,1-4H3/t21-,29?/m0/s1.

What are the key properties of 1-O'-tert-butyl 2-O'-methyl (2'S)-1-oxo-9-phenylmethoxy-5-(trifluoromethyl)spiro[2H-pyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1',2'-dicarboxylate?

1-O'-tert-butyl 2-O'-methyl (2'S)-1-oxo-9-phenylmethoxy-5-(trifluoromethyl)spiro[2H-pyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1',2'-dicarboxylate has a molecular weight of 586.56 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O'-tert-butyl 2-O'-methyl (2'S)-1-oxo-9-phenylmethoxy-5-(trifluoromethyl)spiro[2H-pyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1',2'-dicarboxylate is sourced from PubChem (CID 144570762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).