3-[(2R,3R,4R,5R)-1-tert-butyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]propane-1,2-diol

C33H43NO5 — CID 90044592

IUPAC3-[(2R,3R,4R,5R)-1-tert-butyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]propane-1,2-diol
SMILESCC(C)(C)N1[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1CC(O)CO
InChIInChI=1S/C33H43NO5/c1-33(2,3)34-29(19-28(36)20-35)31(38-22-26-15-9-5-10-16-26)32(39-23-27-17-11-6-12-18-27)30(34)24-37-21-25-13-7-4-8-14-25/h4-18,28-32,35-36H,19-24H2,1-3H3/t28?,29-,30-,31-,32-/m1/s1
InChIKeyKCDIDIBRSDFWSJ-REHHZZIGSA-N
MW533.71 g/mol
LogP4.97
Rot. Bonds13

About 3-[(2R,3R,4R,5R)-1-tert-butyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]propane-1,2-diol

3-[(2R,3R,4R,5R)-1-tert-butyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]propane-1,2-diol (PubChem CID 90044592) has the molecular formula C33H43NO5 and a molecular weight of 533.71 g/mol. Its IUPAC name is 3-[(2R,3R,4R,5R)-1-tert-butyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]propane-1,2-diol.

Molecular Properties

Compound Name3-[(2R,3R,4R,5R)-1-tert-butyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]propane-1,2-diol
PubChem CID90044592
Molecular FormulaC33H43NO5
Molecular Weight533.71 g/mol
Exact Mass533.31
IUPAC Name3-[(2R,3R,4R,5R)-1-tert-butyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]propane-1,2-diol
SMILESCC(C)(C)N1[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1CC(O)CO
InChIInChI=1S/C33H43NO5/c1-33(2,3)34-29(19-28(36)20-35)31(38-22-26-15-9-5-10-16-26)32(39-23-27-17-11-6-12-18-27)30(34)24-37-21-25-13-7-4-8-14-25/h4-18,28-32,35-36H,19-24H2,1-3H3/t28?,29-,30-,31-,32-/m1/s1
InChIKeyKCDIDIBRSDFWSJ-REHHZZIGSA-N
XLogP4.97
TPSA71.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.71
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[(2R,3R,4R,5R)-1-tert-butyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]propane-1,2-diol 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

[(2S,3S,4R,5S)-1-benzyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol
CID 11092599
(1S)-1-[(2R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]ethane-1,2-diol
CID 101486837
[(3R,6R)-6-(2,3-dihydroxypropyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 134838937
2-[3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]ethanol
CID 45357835
(2S,3S,4S,5S)-1-hydroxy-2-(2-methylprop-2-enyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine
CID 122363134
CID 172760983
CID 172760983
(4R)-5,5-dimethyl-6-phenylmethoxyhexane-1,2,4-triol
CID 163035504
1-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)pyrrolidine
CID 18426108
1,3-bis[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]propan-2-ol
CID 59819467
(2R,3R,5R,6R)-2,3-dihydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine-1-carboxylic acid
CID 130422396
(3S,4S,5S,6R,7S)-1-benzyl-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)azepan-3-ol
CID 135009168
(1S,2S,3S,5S,8S)-5-methyl-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 46188980

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R,4R,5R)-1-tert-butyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]propane-1,2-diol?
The IUPAC name of 3-[(2R,3R,4R,5R)-1-tert-butyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]propane-1,2-diol (CID 90044592) is 3-[(2R,3R,4R,5R)-1-tert-butyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]propane-1,2-diol.
What is the SMILES notation for 3-[(2R,3R,4R,5R)-1-tert-butyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]propane-1,2-diol?
The canonical SMILES for 3-[(2R,3R,4R,5R)-1-tert-butyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]propane-1,2-diol is CC(C)(C)N1[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1CC(O)CO.
What is the InChIKey of 3-[(2R,3R,4R,5R)-1-tert-butyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]propane-1,2-diol?
The InChIKey is KCDIDIBRSDFWSJ-REHHZZIGSA-N. The full InChI is InChI=1S/C33H43NO5/c1-33(2,3)34-29(19-28(36)20-35)31(38-22-26-15-9-5-10-16-26)32(39-23-27-17-11-6-12-18-27)30(34)24-37-21-25-13-7-4-8-14-25/h4-18,28-32,35-36H,19-24H2,1-3H3/t28?,29-,30-,31-,32-/m1/s1.
What are the key properties of 3-[(2R,3R,4R,5R)-1-tert-butyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]propane-1,2-diol?
3-[(2R,3R,4R,5R)-1-tert-butyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]propane-1,2-diol has a molecular weight of 533.71 g/mol, XLogP of 4.97, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3R,4R,5R)-1-tert-butyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]propane-1,2-diol is sourced from PubChem (CID 90044592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).