[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl (2R,3S)-3-benzyl-6-oxo-2,3-diphenylmorpholine-4-carboxylate

C36H36F2NO7P — CID 91519216

IUPAC[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl (2R,3S)-3-benzyl-6-oxo-2,3-diphenylmorpholine-4-carboxylate
SMILESCCOP(=O)(OCC)C(F)(F)c1ccc(COC(=O)N2CC(=O)O[C@H](c3ccccc3)[C@]2(Cc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C36H36F2NO7P/c1-3-44-47(42,45-4-2)36(37,38)31-22-20-28(21-23-31)26-43-34(41)39-25-32(40)46-33(29-16-10-6-11-17-29)35(39,30-18-12-7-13-19-30)24-27-14-8-5-9-15-27/h5-23,33H,3-4,24-26H2,1-2H3/t33-,35+/m1/s1
InChIKeyLYAJIPDUVIREFO-OQBISYOISA-N
MW663.65 g/mol
LogP8.38
Rot. Bonds12

About [4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl (2R,3S)-3-benzyl-6-oxo-2,3-diphenylmorpholine-4-carboxylate

[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl (2R,3S)-3-benzyl-6-oxo-2,3-diphenylmorpholine-4-carboxylate (PubChem CID 91519216) has the molecular formula C36H36F2NO7P and a molecular weight of 663.65 g/mol. Its IUPAC name is [4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl (2R,3S)-3-benzyl-6-oxo-2,3-diphenylmorpholine-4-carboxylate.

Molecular Properties

Compound Name[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl (2R,3S)-3-benzyl-6-oxo-2,3-diphenylmorpholine-4-carboxylate
PubChem CID91519216
Molecular FormulaC36H36F2NO7P
Molecular Weight663.65 g/mol
Exact Mass663.22
IUPAC Name[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl (2R,3S)-3-benzyl-6-oxo-2,3-diphenylmorpholine-4-carboxylate
SMILESCCOP(=O)(OCC)C(F)(F)c1ccc(COC(=O)N2CC(=O)O[C@H](c3ccccc3)[C@]2(Cc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C36H36F2NO7P/c1-3-44-47(42,45-4-2)36(37,38)31-22-20-28(21-23-31)26-43-34(41)39-25-32(40)46-33(29-16-10-6-11-17-29)35(39,30-18-12-7-13-19-30)24-27-14-8-5-9-15-27/h5-23,33H,3-4,24-26H2,1-2H3/t33-,35+/m1/s1
InChIKeyLYAJIPDUVIREFO-OQBISYOISA-N
XLogP8.38
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.65
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl (2R,3S)-3-benzyl-6-oxo-2,3-diphenylmorpholine-4-carboxylate?
The IUPAC name of [4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl (2R,3S)-3-benzyl-6-oxo-2,3-diphenylmorpholine-4-carboxylate (CID 91519216) is [4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl (2R,3S)-3-benzyl-6-oxo-2,3-diphenylmorpholine-4-carboxylate.
What is the SMILES notation for [4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl (2R,3S)-3-benzyl-6-oxo-2,3-diphenylmorpholine-4-carboxylate?
The canonical SMILES for [4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl (2R,3S)-3-benzyl-6-oxo-2,3-diphenylmorpholine-4-carboxylate is CCOP(=O)(OCC)C(F)(F)c1ccc(COC(=O)N2CC(=O)O[C@H](c3ccccc3)[C@]2(Cc2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl (2R,3S)-3-benzyl-6-oxo-2,3-diphenylmorpholine-4-carboxylate?
The InChIKey is LYAJIPDUVIREFO-OQBISYOISA-N. The full InChI is InChI=1S/C36H36F2NO7P/c1-3-44-47(42,45-4-2)36(37,38)31-22-20-28(21-23-31)26-43-34(41)39-25-32(40)46-33(29-16-10-6-11-17-29)35(39,30-18-12-7-13-19-30)24-27-14-8-5-9-15-27/h5-23,33H,3-4,24-26H2,1-2H3/t33-,35+/m1/s1.
What are the key properties of [4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl (2R,3S)-3-benzyl-6-oxo-2,3-diphenylmorpholine-4-carboxylate?
[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl (2R,3S)-3-benzyl-6-oxo-2,3-diphenylmorpholine-4-carboxylate has a molecular weight of 663.65 g/mol, XLogP of 8.38, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl (2R,3S)-3-benzyl-6-oxo-2,3-diphenylmorpholine-4-carboxylate is sourced from PubChem (CID 91519216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).