(1R)-1-[(2R,3R,4R)-1-benzyl-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]ethane-1,2-diol

C27H31NO4 — CID 10961028

IUPAC(1R)-1-[(2R,3R,4R)-1-benzyl-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]ethane-1,2-diol
SMILESOC[C@H](O)[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)CN1Cc1ccccc1
InChIInChI=1S/C27H31NO4/c29-18-24(30)26-27(32-20-23-14-8-3-9-15-23)25(31-19-22-12-6-2-7-13-22)17-28(26)16-21-10-4-1-5-11-21/h1-15,24-27,29-30H,16-20H2/t24-,25+,26+,27-/m0/s1
InChIKeySJCTVOVAAYSCCJ-YAOOYPAMSA-N
MW433.55 g/mol
LogP3.39
Rot. Bonds10

About (1R)-1-[(2R,3R,4R)-1-benzyl-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]ethane-1,2-diol

(1R)-1-[(2R,3R,4R)-1-benzyl-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]ethane-1,2-diol (PubChem CID 10961028) has the molecular formula C27H31NO4 and a molecular weight of 433.55 g/mol. Its IUPAC name is (1R)-1-[(2R,3R,4R)-1-benzyl-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(1R)-1-[(2R,3R,4R)-1-benzyl-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]ethane-1,2-diol
PubChem CID10961028
Molecular FormulaC27H31NO4
Molecular Weight433.55 g/mol
Exact Mass433.23
IUPAC Name(1R)-1-[(2R,3R,4R)-1-benzyl-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]ethane-1,2-diol
SMILESOC[C@H](O)[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)CN1Cc1ccccc1
InChIInChI=1S/C27H31NO4/c29-18-24(30)26-27(32-20-23-14-8-3-9-15-23)25(31-19-22-12-6-2-7-13-22)17-28(26)16-21-10-4-1-5-11-21/h1-15,24-27,29-30H,16-20H2/t24-,25+,26+,27-/m0/s1
InChIKeySJCTVOVAAYSCCJ-YAOOYPAMSA-N
XLogP3.39
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(5R)-5-[(2S,3S,4S)-1-benzyl-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]-5-phenylmethoxypentane-1,2-diol
CID 25130121
(1R)-1-[(2S,3R)-1-benzyl-3-hydroxyazetidin-2-yl]ethane-1,2-diol
CID 56649709
(5S)-5-[(2S,3S,4S)-1-benzyl-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]-5-phenylmethoxy-1-trityloxypentan-2-ol
CID 25130803
(2R,3S,4S,5R)-1-benzyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 124545934
(3S,4R,5R,6R)-1-benzyl-6-(hydroxymethyl)-5-phenylmethoxypiperidine-3,4-diol
CID 45101725
[(2S,3S)-1-benzyl-3-phenylmethoxypiperidin-2-yl]methanol
CID 122383761
2-[3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]ethanol
CID 45357835
benzyl (2S,3R)-2-[(1R)-1,2-dihydroxyethyl]-3-hydroxyazetidine-1-carboxylate
CID 132603778
[(2R,3R,4S,5S)-3,4,5-tris(phenylmethoxy)-1-prop-2-enylpiperidin-2-yl]methanol
CID 11754618
(4S,5S)-1-benzyl-5-[(1R)-1-hydroxypentyl]-4-phenylmethoxypyrrolidin-2-one
CID 23660469
(3aS,6S,7R,7aR)-4-benzyl-6,7-bis(phenylmethoxy)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridin-2-one
CID 15545459
1-[(4-methoxyphenyl)methyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 58622824

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(2R,3R,4R)-1-benzyl-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]ethane-1,2-diol?
The IUPAC name of (1R)-1-[(2R,3R,4R)-1-benzyl-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]ethane-1,2-diol (CID 10961028) is (1R)-1-[(2R,3R,4R)-1-benzyl-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]ethane-1,2-diol.
What is the SMILES notation for (1R)-1-[(2R,3R,4R)-1-benzyl-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]ethane-1,2-diol?
The canonical SMILES for (1R)-1-[(2R,3R,4R)-1-benzyl-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]ethane-1,2-diol is OC[C@H](O)[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)CN1Cc1ccccc1.
What is the InChIKey of (1R)-1-[(2R,3R,4R)-1-benzyl-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]ethane-1,2-diol?
The InChIKey is SJCTVOVAAYSCCJ-YAOOYPAMSA-N. The full InChI is InChI=1S/C27H31NO4/c29-18-24(30)26-27(32-20-23-14-8-3-9-15-23)25(31-19-22-12-6-2-7-13-22)17-28(26)16-21-10-4-1-5-11-21/h1-15,24-27,29-30H,16-20H2/t24-,25+,26+,27-/m0/s1.
What are the key properties of (1R)-1-[(2R,3R,4R)-1-benzyl-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]ethane-1,2-diol?
(1R)-1-[(2R,3R,4R)-1-benzyl-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]ethane-1,2-diol has a molecular weight of 433.55 g/mol, XLogP of 3.39, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(2R,3R,4R)-1-benzyl-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]ethane-1,2-diol is sourced from PubChem (CID 10961028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).