(3R,5S,7aS)-5-diethoxyphosphoryl-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole

C16H24NO4P — CID 11738863

IUPAC(3R,5S,7aS)-5-diethoxyphosphoryl-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole
SMILESCCOP(=O)(OCC)[C@H]1CC[C@@H]2OC[C@@H](c3ccccc3)N21
InChIInChI=1S/C16H24NO4P/c1-3-20-22(18,21-4-2)16-11-10-15-17(16)14(12-19-15)13-8-6-5-7-9-13/h5-9,14-16H,3-4,10-12H2,1-2H3/t14-,15-,16-/m0/s1
InChIKeyXFGGLUZUTKWLKG-JYJNAYRXSA-N
MW325.35 g/mol
LogP3.77
Rot. Bonds6

About (3R,5S,7aS)-5-diethoxyphosphoryl-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole

(3R,5S,7aS)-5-diethoxyphosphoryl-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole (PubChem CID 11738863) has the molecular formula C16H24NO4P and a molecular weight of 325.35 g/mol. Its IUPAC name is (3R,5S,7aS)-5-diethoxyphosphoryl-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole.

Molecular Properties

Compound Name(3R,5S,7aS)-5-diethoxyphosphoryl-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole
PubChem CID11738863
Molecular FormulaC16H24NO4P
Molecular Weight325.35 g/mol
Exact Mass325.14
IUPAC Name(3R,5S,7aS)-5-diethoxyphosphoryl-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole
SMILESCCOP(=O)(OCC)[C@H]1CC[C@@H]2OC[C@@H](c3ccccc3)N21
InChIInChI=1S/C16H24NO4P/c1-3-20-22(18,21-4-2)16-11-10-15-17(16)14(12-19-15)13-8-6-5-7-9-13/h5-9,14-16H,3-4,10-12H2,1-2H3/t14-,15-,16-/m0/s1
InChIKeyXFGGLUZUTKWLKG-JYJNAYRXSA-N
XLogP3.77
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,5S,7aS)-5-diethoxyphosphoryl-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole?
The IUPAC name of (3R,5S,7aS)-5-diethoxyphosphoryl-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole (CID 11738863) is (3R,5S,7aS)-5-diethoxyphosphoryl-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole.
What is the SMILES notation for (3R,5S,7aS)-5-diethoxyphosphoryl-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole?
The canonical SMILES for (3R,5S,7aS)-5-diethoxyphosphoryl-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole is CCOP(=O)(OCC)[C@H]1CC[C@@H]2OC[C@@H](c3ccccc3)N21.
What is the InChIKey of (3R,5S,7aS)-5-diethoxyphosphoryl-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole?
The InChIKey is XFGGLUZUTKWLKG-JYJNAYRXSA-N. The full InChI is InChI=1S/C16H24NO4P/c1-3-20-22(18,21-4-2)16-11-10-15-17(16)14(12-19-15)13-8-6-5-7-9-13/h5-9,14-16H,3-4,10-12H2,1-2H3/t14-,15-,16-/m0/s1.
What are the key properties of (3R,5S,7aS)-5-diethoxyphosphoryl-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole?
(3R,5S,7aS)-5-diethoxyphosphoryl-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole has a molecular weight of 325.35 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,7aS)-5-diethoxyphosphoryl-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole is sourced from PubChem (CID 11738863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).