7,7-bis(diethoxyphosphoryl)-5-phenyl-1,2,3,5,6,8-hexahydropyrrolizine

C21H35NO6P2 — CID 102336259

IUPAC7,7-bis(diethoxyphosphoryl)-5-phenyl-1,2,3,5,6,8-hexahydropyrrolizine
SMILESCCOP(=O)(OCC)C1(P(=O)(OCC)OCC)CC(c2ccccc2)N2CCCC21
InChIInChI=1S/C21H35NO6P2/c1-5-25-29(23,26-6-2)21(30(24,27-7-3)28-8-4)17-19(18-13-10-9-11-14-18)22-16-12-15-20(21)22/h9-11,13-14,19-20H,5-8,12,15-17H2,1-4H3
InChIKeyUCCXTDWVSOZRKV-UHFFFAOYSA-N
MW459.46 g/mol
LogP5.82
Rot. Bonds11

About 7,7-bis(diethoxyphosphoryl)-5-phenyl-1,2,3,5,6,8-hexahydropyrrolizine

7,7-bis(diethoxyphosphoryl)-5-phenyl-1,2,3,5,6,8-hexahydropyrrolizine (PubChem CID 102336259) has the molecular formula C21H35NO6P2 and a molecular weight of 459.46 g/mol. Its IUPAC name is 7,7-bis(diethoxyphosphoryl)-5-phenyl-1,2,3,5,6,8-hexahydropyrrolizine.

Molecular Properties

Compound Name7,7-bis(diethoxyphosphoryl)-5-phenyl-1,2,3,5,6,8-hexahydropyrrolizine
PubChem CID102336259
Molecular FormulaC21H35NO6P2
Molecular Weight459.46 g/mol
Exact Mass459.19
IUPAC Name7,7-bis(diethoxyphosphoryl)-5-phenyl-1,2,3,5,6,8-hexahydropyrrolizine
SMILESCCOP(=O)(OCC)C1(P(=O)(OCC)OCC)CC(c2ccccc2)N2CCCC21
InChIInChI=1S/C21H35NO6P2/c1-5-25-29(23,26-6-2)21(30(24,27-7-3)28-8-4)17-19(18-13-10-9-11-14-18)22-16-12-15-20(21)22/h9-11,13-14,19-20H,5-8,12,15-17H2,1-4H3
InChIKeyUCCXTDWVSOZRKV-UHFFFAOYSA-N
XLogP5.82
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.46
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7,7-bis(diethoxyphosphoryl)-5-phenyl-1,2,3,5,6,8-hexahydropyrrolizine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-diethoxyphosphoryl-1-phenylpyrrolidine
CID 134967267
(2R,3S)-2-diethoxyphosphoryl-2-methyl-3-phenylpyrrolidine
CID 11398376
ethyl (1S,3R,8R)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate
CID 11889765
1-benzyl-2-diethoxyphosphorylpyrrolidine
CID 12765070
5-diethoxyphosphoryl-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine
CID 3848592
(2R,4R)-2-diethoxyphosphoryl-2-methyl-1-oxido-4-phenyl-3,4-dihydropyrrol-1-ium
CID 102351429
(2S,3S,8R)-8-diethoxyphosphoryl-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane;(2S,3S,8S)-8-diethoxyphosphoryl-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane
CID 159126661
ethane;1-ethyl-2-phenylpyrrolidine
CID 177062481
1,2-diphenylpyrrolidine;ethanol
CID 67627522
ethyl 2-phenylpiperidine-1-carboxylate
CID 12791774
(2R,6R)-2-diethoxyphosphoryl-6-phenylpiperidine
CID 11335470
[(1R,2R)-2-diethoxyphosphorylcyclopropyl]benzene
CID 13128707

Frequently Asked Questions

What is the IUPAC name of 7,7-bis(diethoxyphosphoryl)-5-phenyl-1,2,3,5,6,8-hexahydropyrrolizine?
The IUPAC name of 7,7-bis(diethoxyphosphoryl)-5-phenyl-1,2,3,5,6,8-hexahydropyrrolizine (CID 102336259) is 7,7-bis(diethoxyphosphoryl)-5-phenyl-1,2,3,5,6,8-hexahydropyrrolizine.
What is the SMILES notation for 7,7-bis(diethoxyphosphoryl)-5-phenyl-1,2,3,5,6,8-hexahydropyrrolizine?
The canonical SMILES for 7,7-bis(diethoxyphosphoryl)-5-phenyl-1,2,3,5,6,8-hexahydropyrrolizine is CCOP(=O)(OCC)C1(P(=O)(OCC)OCC)CC(c2ccccc2)N2CCCC21.
What is the InChIKey of 7,7-bis(diethoxyphosphoryl)-5-phenyl-1,2,3,5,6,8-hexahydropyrrolizine?
The InChIKey is UCCXTDWVSOZRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO6P2/c1-5-25-29(23,26-6-2)21(30(24,27-7-3)28-8-4)17-19(18-13-10-9-11-14-18)22-16-12-15-20(21)22/h9-11,13-14,19-20H,5-8,12,15-17H2,1-4H3.
What are the key properties of 7,7-bis(diethoxyphosphoryl)-5-phenyl-1,2,3,5,6,8-hexahydropyrrolizine?
7,7-bis(diethoxyphosphoryl)-5-phenyl-1,2,3,5,6,8-hexahydropyrrolizine has a molecular weight of 459.46 g/mol, XLogP of 5.82, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-bis(diethoxyphosphoryl)-5-phenyl-1,2,3,5,6,8-hexahydropyrrolizine is sourced from PubChem (CID 102336259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).