diethyl 1-[[(4S)-6,6-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-4-oxo-3-phenylmethoxypyridine-2,5-dicarboxylate

C30H36F2N2O8 — CID 121430552

About diethyl 1-[[(4S)-6,6-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-4-oxo-3-phenylmethoxypyridine-2,5-dicarboxylate

diethyl 1-[[(4S)-6,6-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-4-oxo-3-phenylmethoxypyridine-2,5-dicarboxylate (PubChem CID 121430552) has the molecular formula C30H36F2N2O8 and a molecular weight of 590.62 g/mol. Its IUPAC name is diethyl 1-[[(4S)-6,6-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-4-oxo-3-phenylmethoxypyridine-2,5-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 1-[[(4S)-6,6-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-4-oxo-3-phenylmethoxypyridine-2,5-dicarboxylate
• PubChem CID: 121430552
• Molecular Formula: C30H36F2N2O8
• Molecular Weight: 590.62 g/mol
• Exact Mass: 590.24
• IUPAC Name: diethyl 1-[[(4S)-6,6-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-4-oxo-3-phenylmethoxypyridine-2,5-dicarboxylate
• SMILES: CCOC(=O)c1cn(CC2[C@H]3CC(N2C(=O)OC(C)(C)C)C(F)(F)C3)c(C(=O)OCC)c(OCc2ccccc2)c1=O
• InChI: InChI=1S/C30H36F2N2O8/c1-6-39-26(36)20-15-33(16-21-19-13-22(30(31,32)14-19)34(21)28(38)42-29(3,4)5)23(27(37)40-7-2)25(24(20)35)41-17-18-11-9-8-10-12-18/h8-12,15,19,21-22H,6-7,13-14,16-17H2,1-5H3/t19-,21?,22?/m0/s1
• InChIKey: GZSWLJWPSIAJAF-KPQWGBOZSA-N
• XLogP: 4.81
• TPSA: 113.37 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.62
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of diethyl 1-[[(4S)-6,6-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-4-oxo-3-phenylmethoxypyridine-2,5-dicarboxylate?

The IUPAC name of diethyl 1-[[(4S)-6,6-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-4-oxo-3-phenylmethoxypyridine-2,5-dicarboxylate (CID 121430552) is diethyl 1-[[(4S)-6,6-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-4-oxo-3-phenylmethoxypyridine-2,5-dicarboxylate.

What is the SMILES notation for diethyl 1-[[(4S)-6,6-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-4-oxo-3-phenylmethoxypyridine-2,5-dicarboxylate?

The canonical SMILES for diethyl 1-[[(4S)-6,6-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-4-oxo-3-phenylmethoxypyridine-2,5-dicarboxylate is CCOC(=O)c1cn(CC2[C@H]3CC(N2C(=O)OC(C)(C)C)C(F)(F)C3)c(C(=O)OCC)c(OCc2ccccc2)c1=O.

What is the InChIKey of diethyl 1-[[(4S)-6,6-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-4-oxo-3-phenylmethoxypyridine-2,5-dicarboxylate?

The InChIKey is GZSWLJWPSIAJAF-KPQWGBOZSA-N. The full InChI is InChI=1S/C30H36F2N2O8/c1-6-39-26(36)20-15-33(16-21-19-13-22(30(31,32)14-19)34(21)28(38)42-29(3,4)5)23(27(37)40-7-2)25(24(20)35)41-17-18-11-9-8-10-12-18/h8-12,15,19,21-22H,6-7,13-14,16-17H2,1-5H3/t19-,21?,22?/m0/s1.

What are the key properties of diethyl 1-[[(4S)-6,6-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-4-oxo-3-phenylmethoxypyridine-2,5-dicarboxylate?

diethyl 1-[[(4S)-6,6-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-4-oxo-3-phenylmethoxypyridine-2,5-dicarboxylate has a molecular weight of 590.62 g/mol, XLogP of 4.81, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 1-[[(4S)-6,6-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-4-oxo-3-phenylmethoxypyridine-2,5-dicarboxylate is sourced from PubChem (CID 121430552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).