(2R,3R,4R,5R)-1-benzyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-prop-2-enylpyrrolidine

C36H39NO3 — CID 11082041

IUPAC(2R,3R,4R,5R)-1-benzyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-prop-2-enylpyrrolidine
SMILESC=CC[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C36H39NO3/c1-2-15-33-35(39-26-31-20-11-5-12-21-31)36(40-27-32-22-13-6-14-23-32)34(28-38-25-30-18-9-4-10-19-30)37(33)24-29-16-7-3-8-17-29/h2-14,16-23,33-36H,1,15,24-28H2/t33-,34-,35-,36-/m1/s1
InChIKeyGYMTZOQMGQFQEO-MGXDLYCJSA-N
MW533.71 g/mol
LogP7.20
Rot. Bonds14

About (2R,3R,4R,5R)-1-benzyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-prop-2-enylpyrrolidine

(2R,3R,4R,5R)-1-benzyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-prop-2-enylpyrrolidine (PubChem CID 11082041) has the molecular formula C36H39NO3 and a molecular weight of 533.71 g/mol. Its IUPAC name is (2R,3R,4R,5R)-1-benzyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-prop-2-enylpyrrolidine.

Molecular Properties

Compound Name(2R,3R,4R,5R)-1-benzyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-prop-2-enylpyrrolidine
PubChem CID11082041
Molecular FormulaC36H39NO3
Molecular Weight533.71 g/mol
Exact Mass533.29
IUPAC Name(2R,3R,4R,5R)-1-benzyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-prop-2-enylpyrrolidine
SMILESC=CC[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C36H39NO3/c1-2-15-33-35(39-26-31-20-11-5-12-21-31)36(40-27-32-22-13-6-14-23-32)34(28-38-25-30-18-9-4-10-19-30)37(33)24-29-16-7-3-8-17-29/h2-14,16-23,33-36H,1,15,24-28H2/t33-,34-,35-,36-/m1/s1
InChIKeyGYMTZOQMGQFQEO-MGXDLYCJSA-N
XLogP7.20
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.71
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-1-benzyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-prop-2-enylpyrrolidine?
The IUPAC name of (2R,3R,4R,5R)-1-benzyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-prop-2-enylpyrrolidine (CID 11082041) is (2R,3R,4R,5R)-1-benzyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-prop-2-enylpyrrolidine.
What is the SMILES notation for (2R,3R,4R,5R)-1-benzyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-prop-2-enylpyrrolidine?
The canonical SMILES for (2R,3R,4R,5R)-1-benzyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-prop-2-enylpyrrolidine is C=CC[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)N1Cc1ccccc1.
What is the InChIKey of (2R,3R,4R,5R)-1-benzyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-prop-2-enylpyrrolidine?
The InChIKey is GYMTZOQMGQFQEO-MGXDLYCJSA-N. The full InChI is InChI=1S/C36H39NO3/c1-2-15-33-35(39-26-31-20-11-5-12-21-31)36(40-27-32-22-13-6-14-23-32)34(28-38-25-30-18-9-4-10-19-30)37(33)24-29-16-7-3-8-17-29/h2-14,16-23,33-36H,1,15,24-28H2/t33-,34-,35-,36-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-1-benzyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-prop-2-enylpyrrolidine?
(2R,3R,4R,5R)-1-benzyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-prop-2-enylpyrrolidine has a molecular weight of 533.71 g/mol, XLogP of 7.20, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-1-benzyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-prop-2-enylpyrrolidine is sourced from PubChem (CID 11082041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).