(2R,3R,4R,5R)-2-(hydroxymethyl)-5-(4-hydroxyphenyl)pyrrolidin-1-ium-3,4-diol

C11H16NO4+ — CID 135038183

IUPAC(2R,3R,4R,5R)-2-(hydroxymethyl)-5-(4-hydroxyphenyl)pyrrolidin-1-ium-3,4-diol
SMILESOC[C@H]1[NH2+][C@H](c2ccc(O)cc2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C11H15NO4/c13-5-8-10(15)11(16)9(12-8)6-1-3-7(14)4-2-6/h1-4,8-16H,5H2/p+1/t8-,9-,10-,11-/m1/s1
InChIKeyBRPXIQPSCKPBLH-GWOFURMSSA-O
MW226.25 g/mol
LogP-1.91
Rot. Bonds2

About (2R,3R,4R,5R)-2-(hydroxymethyl)-5-(4-hydroxyphenyl)pyrrolidin-1-ium-3,4-diol

(2R,3R,4R,5R)-2-(hydroxymethyl)-5-(4-hydroxyphenyl)pyrrolidin-1-ium-3,4-diol (PubChem CID 135038183) has the molecular formula C11H16NO4+ and a molecular weight of 226.25 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2-(hydroxymethyl)-5-(4-hydroxyphenyl)pyrrolidin-1-ium-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-2-(hydroxymethyl)-5-(4-hydroxyphenyl)pyrrolidin-1-ium-3,4-diol
PubChem CID135038183
Molecular FormulaC11H16NO4+
Molecular Weight226.25 g/mol
Exact Mass226.11
IUPAC Name(2R,3R,4R,5R)-2-(hydroxymethyl)-5-(4-hydroxyphenyl)pyrrolidin-1-ium-3,4-diol
SMILESOC[C@H]1[NH2+][C@H](c2ccc(O)cc2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C11H15NO4/c13-5-8-10(15)11(16)9(12-8)6-1-3-7(14)4-2-6/h1-4,8-16H,5H2/p+1/t8-,9-,10-,11-/m1/s1
InChIKeyBRPXIQPSCKPBLH-GWOFURMSSA-O
XLogP-1.91
TPSA97.53 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 5-1.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-2-(hydroxymethyl)-5-(4-hydroxyphenyl)pyrrolidin-1-ium-3,4-diol?
The IUPAC name of (2R,3R,4R,5R)-2-(hydroxymethyl)-5-(4-hydroxyphenyl)pyrrolidin-1-ium-3,4-diol (CID 135038183) is (2R,3R,4R,5R)-2-(hydroxymethyl)-5-(4-hydroxyphenyl)pyrrolidin-1-ium-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5R)-2-(hydroxymethyl)-5-(4-hydroxyphenyl)pyrrolidin-1-ium-3,4-diol?
The canonical SMILES for (2R,3R,4R,5R)-2-(hydroxymethyl)-5-(4-hydroxyphenyl)pyrrolidin-1-ium-3,4-diol is OC[C@H]1[NH2+][C@H](c2ccc(O)cc2)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4R,5R)-2-(hydroxymethyl)-5-(4-hydroxyphenyl)pyrrolidin-1-ium-3,4-diol?
The InChIKey is BRPXIQPSCKPBLH-GWOFURMSSA-O. The full InChI is InChI=1S/C11H15NO4/c13-5-8-10(15)11(16)9(12-8)6-1-3-7(14)4-2-6/h1-4,8-16H,5H2/p+1/t8-,9-,10-,11-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-2-(hydroxymethyl)-5-(4-hydroxyphenyl)pyrrolidin-1-ium-3,4-diol?
(2R,3R,4R,5R)-2-(hydroxymethyl)-5-(4-hydroxyphenyl)pyrrolidin-1-ium-3,4-diol has a molecular weight of 226.25 g/mol, XLogP of -1.91, 2 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-2-(hydroxymethyl)-5-(4-hydroxyphenyl)pyrrolidin-1-ium-3,4-diol is sourced from PubChem (CID 135038183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).