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

C38H44F2NO6P — CID 10604569

IUPAC(2R,3S,4R,5S)-1-benzyl-2-[diethoxyphosphoryl(difluoro)methyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine
SMILESCCOP(=O)(OCC)C(F)(F)[C@H]1[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](COCc2ccccc2)N1Cc1ccccc1
InChIInChI=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+/m0/s1
InChIKeyVUDBENMANOLNEZ-UPIAJAFBSA-N
MW679.74 g/mol
LogP8.49
Rot. Bonds18

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

(2R,3S,4R,5S)-1-benzyl-2-[diethoxyphosphoryl(difluoro)methyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine (PubChem CID 10604569) has the molecular formula C38H44F2NO6P and a molecular weight of 679.74 g/mol. Its IUPAC name is (2R,3S,4R,5S)-1-benzyl-2-[diethoxyphosphoryl(difluoro)methyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine.

Molecular Properties

Compound Name(2R,3S,4R,5S)-1-benzyl-2-[diethoxyphosphoryl(difluoro)methyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine
PubChem CID10604569
Molecular FormulaC38H44F2NO6P
Molecular Weight679.74 g/mol
Exact Mass679.29
IUPAC Name(2R,3S,4R,5S)-1-benzyl-2-[diethoxyphosphoryl(difluoro)methyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine
SMILESCCOP(=O)(OCC)C(F)(F)[C@H]1[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](COCc2ccccc2)N1Cc1ccccc1
InChIInChI=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+/m0/s1
InChIKeyVUDBENMANOLNEZ-UPIAJAFBSA-N
XLogP8.49
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.74
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

(3S,4S)-1,1-dibenzyl-3,4-bis(phenylmethoxy)pyrrolidin-1-ium
CID 135012133
(2S,3R,4R,5S)-1-benzyl-2-[diethoxyphosphoryl(difluoro)methyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine
CID 10604570
(2S,3R,4R,5R)-1-benzyl-2-[diethoxyphosphoryl(difluoro)methyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine
CID 10604571
(2R,3R,4R,5R)-1-benzyl-2-[diethoxyphosphoryl(difluoro)methyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine
CID 10652141
(2R,3R,4R,5S)-1-benzyl-2-[diethoxyphosphoryl(difluoro)methyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine
CID 10676032
3,4-Bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine
CID 18426109
(2R,3R,4R)-3,4-Dibenzyloxy-2-benzyloxymethyl-1-(2,2,2-trifluoroethyl)pyrrolidine
CID 54509905
(2R,3R,4R,5R)-1-benzyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-prop-2-enylpyrrolidine
CID 11082041
2-[(2R,3R,4R,5R)-1-benzyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]ethanol
CID 101249021
(5S,6S,6aR)-1-benzyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3,5,6,6a-tetrahydrocyclopenta[c][1,2]oxazole
CID 101504423
(2R,3R,4R,5S)-1-(deuteriomethyl)-2-(fluoromethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine
CID 134842967
(2R,3R,4R,5S)-1-hydroxy-2-phenyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine
CID 135009235

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-1-benzyl-2-[diethoxyphosphoryl(difluoro)methyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine?
The IUPAC name of (2R,3S,4R,5S)-1-benzyl-2-[diethoxyphosphoryl(difluoro)methyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine (CID 10604569) is (2R,3S,4R,5S)-1-benzyl-2-[diethoxyphosphoryl(difluoro)methyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine.
What is the SMILES notation for (2R,3S,4R,5S)-1-benzyl-2-[diethoxyphosphoryl(difluoro)methyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine?
The canonical SMILES for (2R,3S,4R,5S)-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 (2R,3S,4R,5S)-1-benzyl-2-[diethoxyphosphoryl(difluoro)methyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine?
The InChIKey is VUDBENMANOLNEZ-UPIAJAFBSA-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+/m0/s1.
What are the key properties of (2R,3S,4R,5S)-1-benzyl-2-[diethoxyphosphoryl(difluoro)methyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine?
(2R,3S,4R,5S)-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 (2R,3S,4R,5S)-1-benzyl-2-[diethoxyphosphoryl(difluoro)methyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine is sourced from PubChem (CID 10604569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).