propan-2-yl (2S)-2-[[[(2R,4R)-5,5-difluoro-2-(methoxymethyl)-4-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C23H33F2N2O7P — CID 175799340

About propan-2-yl (2S)-2-[[[(2R,4R)-5,5-difluoro-2-(methoxymethyl)-4-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R,4R)-5,5-difluoro-2-(methoxymethyl)-4-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 175799340) has the molecular formula C23H33F2N2O7P and a molecular weight of 518.49 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,4R)-5,5-difluoro-2-(methoxymethyl)-4-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,4R)-5,5-difluoro-2-(methoxymethyl)-4-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 175799340
• Molecular Formula: C23H33F2N2O7P
• Molecular Weight: 518.49 g/mol
• Exact Mass: 518.20
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,4R)-5,5-difluoro-2-(methoxymethyl)-4-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: COC[C@@]1(COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)C(=O)[C@@]2(C)CCN1CC2(F)F
• InChI: InChI=1S/C23H33F2N2O7P/c1-16(2)33-19(28)17(3)26-35(30,34-18-9-7-6-8-10-18)32-15-22(14-31-5)20(29)21(4)11-12-27(22)13-23(21,24)25/h6-10,16-17H,11-15H2,1-5H3,(H,26,30)/t17-,21+,22+,35?/m0/s1
• InChIKey: MWIBUPCKRSITDA-WTQDSWIUSA-N
• XLogP: 3.43
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.49
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(2R,4R)-5,5-difluoro-2-(methoxymethyl)-4-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,4R)-5,5-difluoro-2-(methoxymethyl)-4-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 175799340) is propan-2-yl (2S)-2-[[[(2R,4R)-5,5-difluoro-2-(methoxymethyl)-4-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R,4R)-5,5-difluoro-2-(methoxymethyl)-4-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,4R)-5,5-difluoro-2-(methoxymethyl)-4-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is COC[C@@]1(COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)C(=O)[C@@]2(C)CCN1CC2(F)F.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2R,4R)-5,5-difluoro-2-(methoxymethyl)-4-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is MWIBUPCKRSITDA-WTQDSWIUSA-N. The full InChI is InChI=1S/C23H33F2N2O7P/c1-16(2)33-19(28)17(3)26-35(30,34-18-9-7-6-8-10-18)32-15-22(14-31-5)20(29)21(4)11-12-27(22)13-23(21,24)25/h6-10,16-17H,11-15H2,1-5H3,(H,26,30)/t17-,21+,22+,35?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2R,4R)-5,5-difluoro-2-(methoxymethyl)-4-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2R,4R)-5,5-difluoro-2-(methoxymethyl)-4-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 518.49 g/mol, XLogP of 3.43, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R,4R)-5,5-difluoro-2-(methoxymethyl)-4-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 175799340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).