2-[(2R,3R,4R,5R)-1-benzyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]ethanol

C35H39NO4 — CID 101249021

IUPAC2-[(2R,3R,4R,5R)-1-benzyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]ethanol
SMILESOCC[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C35H39NO4/c37-22-21-32-34(39-25-30-17-9-3-10-18-30)35(40-26-31-19-11-4-12-20-31)33(27-38-24-29-15-7-2-8-16-29)36(32)23-28-13-5-1-6-14-28/h1-20,32-35,37H,21-27H2/t32-,33-,34-,35-/m1/s1
InChIKeyYDBYISLGJSBYRH-BAQBVXSRSA-N
MW537.70 g/mol
LogP6.01
Rot. Bonds14

About 2-[(2R,3R,4R,5R)-1-benzyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]ethanol

2-[(2R,3R,4R,5R)-1-benzyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]ethanol (PubChem CID 101249021) has the molecular formula C35H39NO4 and a molecular weight of 537.70 g/mol. Its IUPAC name is 2-[(2R,3R,4R,5R)-1-benzyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2R,3R,4R,5R)-1-benzyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]ethanol
PubChem CID101249021
Molecular FormulaC35H39NO4
Molecular Weight537.70 g/mol
Exact Mass537.29
IUPAC Name2-[(2R,3R,4R,5R)-1-benzyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]ethanol
SMILESOCC[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C35H39NO4/c37-22-21-32-34(39-25-30-17-9-3-10-18-30)35(40-26-31-19-11-4-12-20-31)33(27-38-24-29-15-7-2-8-16-29)36(32)23-28-13-5-1-6-14-28/h1-20,32-35,37H,21-27H2/t32-,33-,34-,35-/m1/s1
InChIKeyYDBYISLGJSBYRH-BAQBVXSRSA-N
XLogP6.01
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.70
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(2R,3R,4R,5R)-1-benzyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]ethanol with MolForge

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Related Compounds

(1-Benzyl-3,4,5-tris(benzyloxy)-2-piperidinyl)methanol
CID 364050
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CID 97545952
methyl 2-N,N-dibenzylamino-4,6-O-benzylidene-2-deoxy-alpha-D-glucopyranoside
CID 11202043
N-benzyl-2,3,5-tri-O-ben-zyl-d-arabinofuranosylamine
CID 14284838
(2r,3r,4r,5r)-N-benzyloxylcarbonyl-3-hydroxyl-2,5-dibenzyloxymethyl-4-benzyloxy-pyrrolidine
CID 67157303
(2R)-1-[(1R)-1-phenylethyl]-2-[(1S,2S)-1,2,3-tris(phenylmethoxy)propyl]aziridine
CID 72707770
(2R,3S,4S)-3,4,5-Tris(benzyloxy)-2-(((R)-1-phenylethyl)amino)pentan-1-ol
CID 72707772
(3R,4R,5R,6R)-1-benzyl-4,5-bis(phenylmethoxy)azepane-3,6-diol
CID 101691395
(3S,4S,5R,6R,7R)-1-benzyl-5,6-bis(phenylmethoxy)-7-(phenylmethoxymethyl)azepane-3,4-diol
CID 101881806
(3S,4S)-1,1-dibenzyl-3,4-bis(phenylmethoxy)pyrrolidin-1-ium
CID 135012133
[(2R,3S,4R,5R,6R)-1-benzyl-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-yl]methyl acetate
CID 140255140
(6S,7R,8S)-5-benzyl-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-oxa-5-azabicyclo[2.2.2]octane
CID 391868

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4R,5R)-1-benzyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]ethanol?
The IUPAC name of 2-[(2R,3R,4R,5R)-1-benzyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]ethanol (CID 101249021) is 2-[(2R,3R,4R,5R)-1-benzyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]ethanol.
What is the SMILES notation for 2-[(2R,3R,4R,5R)-1-benzyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]ethanol?
The canonical SMILES for 2-[(2R,3R,4R,5R)-1-benzyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]ethanol is OCC[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)N1Cc1ccccc1.
What is the InChIKey of 2-[(2R,3R,4R,5R)-1-benzyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]ethanol?
The InChIKey is YDBYISLGJSBYRH-BAQBVXSRSA-N. The full InChI is InChI=1S/C35H39NO4/c37-22-21-32-34(39-25-30-17-9-3-10-18-30)35(40-26-31-19-11-4-12-20-31)33(27-38-24-29-15-7-2-8-16-29)36(32)23-28-13-5-1-6-14-28/h1-20,32-35,37H,21-27H2/t32-,33-,34-,35-/m1/s1.
What are the key properties of 2-[(2R,3R,4R,5R)-1-benzyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]ethanol?
2-[(2R,3R,4R,5R)-1-benzyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]ethanol has a molecular weight of 537.70 g/mol, XLogP of 6.01, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4R,5R)-1-benzyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]ethanol is sourced from PubChem (CID 101249021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).