(2R,3R,4R,5R)-2-(hydroxymethyl)-5-(4-methoxyphenyl)pyrrolidine-3,4-diol

C12H17NO4 — CID 10847578

IUPAC(2R,3R,4R,5R)-2-(hydroxymethyl)-5-(4-methoxyphenyl)pyrrolidine-3,4-diol
SMILESCOc1ccc([C@H]2N[C@H](CO)[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C12H17NO4/c1-17-8-4-2-7(3-5-8)10-12(16)11(15)9(6-14)13-10/h2-5,9-16H,6H2,1H3/t9-,10-,11-,12-/m1/s1
InChIKeyMMPIADOYZHTWHM-DDHJBXDOSA-N
MW239.27 g/mol
LogP-0.58
Rot. Bonds3

About (2R,3R,4R,5R)-2-(hydroxymethyl)-5-(4-methoxyphenyl)pyrrolidine-3,4-diol

(2R,3R,4R,5R)-2-(hydroxymethyl)-5-(4-methoxyphenyl)pyrrolidine-3,4-diol (PubChem CID 10847578) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2-(hydroxymethyl)-5-(4-methoxyphenyl)pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-2-(hydroxymethyl)-5-(4-methoxyphenyl)pyrrolidine-3,4-diol
PubChem CID10847578
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name(2R,3R,4R,5R)-2-(hydroxymethyl)-5-(4-methoxyphenyl)pyrrolidine-3,4-diol
SMILESCOc1ccc([C@H]2N[C@H](CO)[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C12H17NO4/c1-17-8-4-2-7(3-5-8)10-12(16)11(15)9(6-14)13-10/h2-5,9-16H,6H2,1H3/t9-,10-,11-,12-/m1/s1
InChIKeyMMPIADOYZHTWHM-DDHJBXDOSA-N
XLogP-0.58
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 5-0.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-2-(hydroxymethyl)-5-(4-methoxyphenyl)pyrrolidine-3,4-diol?
The IUPAC name of (2R,3R,4R,5R)-2-(hydroxymethyl)-5-(4-methoxyphenyl)pyrrolidine-3,4-diol (CID 10847578) is (2R,3R,4R,5R)-2-(hydroxymethyl)-5-(4-methoxyphenyl)pyrrolidine-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5R)-2-(hydroxymethyl)-5-(4-methoxyphenyl)pyrrolidine-3,4-diol?
The canonical SMILES for (2R,3R,4R,5R)-2-(hydroxymethyl)-5-(4-methoxyphenyl)pyrrolidine-3,4-diol is COc1ccc([C@H]2N[C@H](CO)[C@@H](O)[C@@H]2O)cc1.
What is the InChIKey of (2R,3R,4R,5R)-2-(hydroxymethyl)-5-(4-methoxyphenyl)pyrrolidine-3,4-diol?
The InChIKey is MMPIADOYZHTWHM-DDHJBXDOSA-N. The full InChI is InChI=1S/C12H17NO4/c1-17-8-4-2-7(3-5-8)10-12(16)11(15)9(6-14)13-10/h2-5,9-16H,6H2,1H3/t9-,10-,11-,12-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-2-(hydroxymethyl)-5-(4-methoxyphenyl)pyrrolidine-3,4-diol?
(2R,3R,4R,5R)-2-(hydroxymethyl)-5-(4-methoxyphenyl)pyrrolidine-3,4-diol has a molecular weight of 239.27 g/mol, XLogP of -0.58, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-2-(hydroxymethyl)-5-(4-methoxyphenyl)pyrrolidine-3,4-diol is sourced from PubChem (CID 10847578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).