(2S,3S,4R,5R)-2-benzyl-5-(hydroxymethyl)-1-[(2-methoxy-3-methylphenyl)methyl]pyrrolidine-3,4-diol

C21H27NO4 — CID 155997789

IUPAC(2S,3S,4R,5R)-2-benzyl-5-(hydroxymethyl)-1-[(2-methoxy-3-methylphenyl)methyl]pyrrolidine-3,4-diol
SMILESCOc1c(C)cccc1CN1[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C21H27NO4/c1-14-7-6-10-16(21(14)26-2)12-22-17(11-15-8-4-3-5-9-15)19(24)20(25)18(22)13-23/h3-10,17-20,23-25H,11-13H2,1-2H3/t17-,18+,19-,20+/m0/s1
InChIKeyCEYQGMJDMBHNEW-ZGXWSNOMSA-N
MW357.45 g/mol
LogP1.51
Rot. Bonds6

About (2S,3S,4R,5R)-2-benzyl-5-(hydroxymethyl)-1-[(2-methoxy-3-methylphenyl)methyl]pyrrolidine-3,4-diol

(2S,3S,4R,5R)-2-benzyl-5-(hydroxymethyl)-1-[(2-methoxy-3-methylphenyl)methyl]pyrrolidine-3,4-diol (PubChem CID 155997789) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-benzyl-5-(hydroxymethyl)-1-[(2-methoxy-3-methylphenyl)methyl]pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2-benzyl-5-(hydroxymethyl)-1-[(2-methoxy-3-methylphenyl)methyl]pyrrolidine-3,4-diol
PubChem CID155997789
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name(2S,3S,4R,5R)-2-benzyl-5-(hydroxymethyl)-1-[(2-methoxy-3-methylphenyl)methyl]pyrrolidine-3,4-diol
SMILESCOc1c(C)cccc1CN1[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C21H27NO4/c1-14-7-6-10-16(21(14)26-2)12-22-17(11-15-8-4-3-5-9-15)19(24)20(25)18(22)13-23/h3-10,17-20,23-25H,11-13H2,1-2H3/t17-,18+,19-,20+/m0/s1
InChIKeyCEYQGMJDMBHNEW-ZGXWSNOMSA-N
XLogP1.51
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2-benzyl-5-(hydroxymethyl)-1-[(2-methoxy-3-methylphenyl)methyl]pyrrolidine-3,4-diol?
The IUPAC name of (2S,3S,4R,5R)-2-benzyl-5-(hydroxymethyl)-1-[(2-methoxy-3-methylphenyl)methyl]pyrrolidine-3,4-diol (CID 155997789) is (2S,3S,4R,5R)-2-benzyl-5-(hydroxymethyl)-1-[(2-methoxy-3-methylphenyl)methyl]pyrrolidine-3,4-diol.
What is the SMILES notation for (2S,3S,4R,5R)-2-benzyl-5-(hydroxymethyl)-1-[(2-methoxy-3-methylphenyl)methyl]pyrrolidine-3,4-diol?
The canonical SMILES for (2S,3S,4R,5R)-2-benzyl-5-(hydroxymethyl)-1-[(2-methoxy-3-methylphenyl)methyl]pyrrolidine-3,4-diol is COc1c(C)cccc1CN1[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1Cc1ccccc1.
What is the InChIKey of (2S,3S,4R,5R)-2-benzyl-5-(hydroxymethyl)-1-[(2-methoxy-3-methylphenyl)methyl]pyrrolidine-3,4-diol?
The InChIKey is CEYQGMJDMBHNEW-ZGXWSNOMSA-N. The full InChI is InChI=1S/C21H27NO4/c1-14-7-6-10-16(21(14)26-2)12-22-17(11-15-8-4-3-5-9-15)19(24)20(25)18(22)13-23/h3-10,17-20,23-25H,11-13H2,1-2H3/t17-,18+,19-,20+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-2-benzyl-5-(hydroxymethyl)-1-[(2-methoxy-3-methylphenyl)methyl]pyrrolidine-3,4-diol?
(2S,3S,4R,5R)-2-benzyl-5-(hydroxymethyl)-1-[(2-methoxy-3-methylphenyl)methyl]pyrrolidine-3,4-diol has a molecular weight of 357.45 g/mol, XLogP of 1.51, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-2-benzyl-5-(hydroxymethyl)-1-[(2-methoxy-3-methylphenyl)methyl]pyrrolidine-3,4-diol is sourced from PubChem (CID 155997789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).