5-diethoxyphosphoryl-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine

C17H26NO4P — CID 3848592

IUPAC5-diethoxyphosphoryl-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine
SMILESCCOP(=O)(OCC)C1CCCC2OCC(c3ccccc3)N21
InChIInChI=1S/C17H26NO4P/c1-3-21-23(19,22-4-2)17-12-8-11-16-18(17)15(13-20-16)14-9-6-5-7-10-14/h5-7,9-10,15-17H,3-4,8,11-13H2,1-2H3
InChIKeyNLIJHLJPYSDWQW-UHFFFAOYSA-N
MW339.37 g/mol
LogP4.16
Rot. Bonds6

About 5-diethoxyphosphoryl-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine

5-diethoxyphosphoryl-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine (PubChem CID 3848592) has the molecular formula C17H26NO4P and a molecular weight of 339.37 g/mol. Its IUPAC name is 5-diethoxyphosphoryl-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine.

Molecular Properties

Compound Name5-diethoxyphosphoryl-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine
PubChem CID3848592
Molecular FormulaC17H26NO4P
Molecular Weight339.37 g/mol
Exact Mass339.16
IUPAC Name5-diethoxyphosphoryl-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine
SMILESCCOP(=O)(OCC)C1CCCC2OCC(c3ccccc3)N21
InChIInChI=1S/C17H26NO4P/c1-3-21-23(19,22-4-2)17-12-8-11-16-18(17)15(13-20-16)14-9-6-5-7-10-14/h5-7,9-10,15-17H,3-4,8,11-13H2,1-2H3
InChIKeyNLIJHLJPYSDWQW-UHFFFAOYSA-N
XLogP4.16
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,5R,8aS)-3,5-diphenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine
CID 100924252
(3R,5S,8aR)-5-pentyl-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine
CID 10636009
ethyl 2-[(3S,5S,7aR)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazol-5-yl]acetate
CID 10731104
2-diethoxyphosphoryl-1-phenylpyrrolidine
CID 134967267
1-benzyl-2-diethoxyphosphorylpyrrolidine
CID 12765070
3-phenyl-5-(2-phenylethyl)-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine
CID 4304756
(3R,5S)-3-diethoxyphosphoryl-2-methyl-5-phenyl-1,2-oxazolidine
CID 102384469
CID 101403900
CID 101403900
2-[(3R,5R,7aS)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazol-5-yl]acetaldehyde
CID 10728230
2-diethoxyphosphoryl-1-[(4R)-2-hydroxy-4-phenyl-1,3-oxazolidin-3-yl]ethanone
CID 164604037
[(1R,2R)-2-diethoxyphosphorylcyclopropyl]benzene
CID 13128707
(2R,6R)-2-diethoxyphosphoryl-6-phenylpiperidine
CID 11335470

Frequently Asked Questions

What is the IUPAC name of 5-diethoxyphosphoryl-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine?
The IUPAC name of 5-diethoxyphosphoryl-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine (CID 3848592) is 5-diethoxyphosphoryl-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine.
What is the SMILES notation for 5-diethoxyphosphoryl-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine?
The canonical SMILES for 5-diethoxyphosphoryl-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine is CCOP(=O)(OCC)C1CCCC2OCC(c3ccccc3)N21.
What is the InChIKey of 5-diethoxyphosphoryl-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine?
The InChIKey is NLIJHLJPYSDWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26NO4P/c1-3-21-23(19,22-4-2)17-12-8-11-16-18(17)15(13-20-16)14-9-6-5-7-10-14/h5-7,9-10,15-17H,3-4,8,11-13H2,1-2H3.
What are the key properties of 5-diethoxyphosphoryl-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine?
5-diethoxyphosphoryl-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine has a molecular weight of 339.37 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-diethoxyphosphoryl-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine is sourced from PubChem (CID 3848592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).