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

C36H37NO3 — CID 135026311

IUPAC(2S,3S,4S,5R)-1-benzyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-prop-2-ynylpyrrolidine
SMILESC#CC[C@@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](COCc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C36H37NO3/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/h1,3-14,16-23,33-36H,15,24-28H2/t33-,34+,35+,36+/m1/s1
InChIKeyBMMCTDOJZMEBMA-WISKXVKBSA-N
MW531.70 g/mol
LogP6.65
Rot. Bonds13

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

(2S,3S,4S,5R)-1-benzyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-prop-2-ynylpyrrolidine (PubChem CID 135026311) has the molecular formula C36H37NO3 and a molecular weight of 531.70 g/mol. Its IUPAC name is (2S,3S,4S,5R)-1-benzyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-prop-2-ynylpyrrolidine.

Molecular Properties

Compound Name(2S,3S,4S,5R)-1-benzyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-prop-2-ynylpyrrolidine
PubChem CID135026311
Molecular FormulaC36H37NO3
Molecular Weight531.70 g/mol
Exact Mass531.28
IUPAC Name(2S,3S,4S,5R)-1-benzyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-prop-2-ynylpyrrolidine
SMILESC#CC[C@@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](COCc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C36H37NO3/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/h1,3-14,16-23,33-36H,15,24-28H2/t33-,34+,35+,36+/m1/s1
InChIKeyBMMCTDOJZMEBMA-WISKXVKBSA-N
XLogP6.65
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.70
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Pyrrolidine, 3-(phenylmethoxy)-2-(phenylmethoxy)methyl-1-(phenylmethyl)-, (2R,3S)-
CID 90471286
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(2R,3S,4R,5S)-1-benzyl-2-[diethoxyphosphoryl(difluoro)methyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine
CID 10604569
(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
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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-1-benzyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-prop-2-ynylpyrrolidine?
The IUPAC name of (2S,3S,4S,5R)-1-benzyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-prop-2-ynylpyrrolidine (CID 135026311) is (2S,3S,4S,5R)-1-benzyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-prop-2-ynylpyrrolidine.
What is the SMILES notation for (2S,3S,4S,5R)-1-benzyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-prop-2-ynylpyrrolidine?
The canonical SMILES for (2S,3S,4S,5R)-1-benzyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-prop-2-ynylpyrrolidine is C#CC[C@@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](COCc2ccccc2)N1Cc1ccccc1.
What is the InChIKey of (2S,3S,4S,5R)-1-benzyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-prop-2-ynylpyrrolidine?
The InChIKey is BMMCTDOJZMEBMA-WISKXVKBSA-N. The full InChI is InChI=1S/C36H37NO3/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/h1,3-14,16-23,33-36H,15,24-28H2/t33-,34+,35+,36+/m1/s1.
What are the key properties of (2S,3S,4S,5R)-1-benzyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-prop-2-ynylpyrrolidine?
(2S,3S,4S,5R)-1-benzyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-prop-2-ynylpyrrolidine has a molecular weight of 531.70 g/mol, XLogP of 6.65, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-1-benzyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-prop-2-ynylpyrrolidine is sourced from PubChem (CID 135026311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).