(2S,3R,4R,5R)-1-benzyl-2-[diethoxyphosphoryl(difluoro)methyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine

C38H44F2NO6P — CID 10604571

About (2S,3R,4R,5R)-1-benzyl-2-[diethoxyphosphoryl(difluoro)methyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine

(2S,3R,4R,5R)-1-benzyl-2-[diethoxyphosphoryl(difluoro)methyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine (PubChem CID 10604571) has the molecular formula C38H44F2NO6P and a molecular weight of 679.74 g/mol. Its IUPAC name is (2S,3R,4R,5R)-1-benzyl-2-[diethoxyphosphoryl(difluoro)methyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine.

Molecular Properties

• Compound Name: (2S,3R,4R,5R)-1-benzyl-2-[diethoxyphosphoryl(difluoro)methyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine
• PubChem CID: 10604571
• Molecular Formula: C38H44F2NO6P
• Molecular Weight: 679.74 g/mol
• Exact Mass: 679.29
• IUPAC Name: (2S,3R,4R,5R)-1-benzyl-2-[diethoxyphosphoryl(difluoro)methyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine
• SMILES: CCOP(=O)(OCC)C(F)(F)[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)N1Cc1ccccc1
• InChI: InChI=1S/C38H44F2NO6P/c1-3-46-48(42,47-4-2)38(39,40)37-36(45-28-33-23-15-8-16-24-33)35(44-27-32-21-13-7-14-22-32)34(29-43-26-31-19-11-6-12-20-31)41(37)25-30-17-9-5-10-18-30/h5-24,34-37H,3-4,25-29H2,1-2H3/t34-,35-,36+,37+/m1/s1
• InChIKey: VUDBENMANOLNEZ-MDOFDWFASA-N
• XLogP: 8.49
• TPSA: 66.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.74
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-1-benzyl-2-[diethoxyphosphoryl(difluoro)methyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine?

The IUPAC name of (2S,3R,4R,5R)-1-benzyl-2-[diethoxyphosphoryl(difluoro)methyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine (CID 10604571) is (2S,3R,4R,5R)-1-benzyl-2-[diethoxyphosphoryl(difluoro)methyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine.

What is the SMILES notation for (2S,3R,4R,5R)-1-benzyl-2-[diethoxyphosphoryl(difluoro)methyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine?

The canonical SMILES for (2S,3R,4R,5R)-1-benzyl-2-[diethoxyphosphoryl(difluoro)methyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine is CCOP(=O)(OCC)C(F)(F)[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)N1Cc1ccccc1.

What is the InChIKey of (2S,3R,4R,5R)-1-benzyl-2-[diethoxyphosphoryl(difluoro)methyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine?

The InChIKey is VUDBENMANOLNEZ-MDOFDWFASA-N. The full InChI is InChI=1S/C38H44F2NO6P/c1-3-46-48(42,47-4-2)38(39,40)37-36(45-28-33-23-15-8-16-24-33)35(44-27-32-21-13-7-14-22-32)34(29-43-26-31-19-11-6-12-20-31)41(37)25-30-17-9-5-10-18-30/h5-24,34-37H,3-4,25-29H2,1-2H3/t34-,35-,36+,37+/m1/s1.

What are the key properties of (2S,3R,4R,5R)-1-benzyl-2-[diethoxyphosphoryl(difluoro)methyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine?

(2S,3R,4R,5R)-1-benzyl-2-[diethoxyphosphoryl(difluoro)methyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine has a molecular weight of 679.74 g/mol, XLogP of 8.49, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5R)-1-benzyl-2-[diethoxyphosphoryl(difluoro)methyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine is sourced from PubChem (CID 10604571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).