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

C11H16N2O3 — CID 177364844

IUPAC(2S,3S,4R,5R)-2-(2-aminophenyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
SMILESNc1ccccc1[C@@H]1N[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H16N2O3/c12-7-4-2-1-3-6(7)9-11(16)10(15)8(5-14)13-9/h1-4,8-11,13-16H,5,12H2/t8-,9+,10-,11+/m1/s1
InChIKeyXLMGKLPOXCUPLD-YTWAJWBKSA-N
MW224.26 g/mol
LogP-1.00
Rot. Bonds2

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

(2S,3S,4R,5R)-2-(2-aminophenyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol (PubChem CID 177364844) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-(2-aminophenyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2-(2-aminophenyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
PubChem CID177364844
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name(2S,3S,4R,5R)-2-(2-aminophenyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
SMILESNc1ccccc1[C@@H]1N[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H16N2O3/c12-7-4-2-1-3-6(7)9-11(16)10(15)8(5-14)13-9/h1-4,8-11,13-16H,5,12H2/t8-,9+,10-,11+/m1/s1
InChIKeyXLMGKLPOXCUPLD-YTWAJWBKSA-N
XLogP-1.00
TPSA98.74 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 5-1.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2-(2-aminophenyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol?
The IUPAC name of (2S,3S,4R,5R)-2-(2-aminophenyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol (CID 177364844) is (2S,3S,4R,5R)-2-(2-aminophenyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol.
What is the SMILES notation for (2S,3S,4R,5R)-2-(2-aminophenyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol?
The canonical SMILES for (2S,3S,4R,5R)-2-(2-aminophenyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol is Nc1ccccc1[C@@H]1N[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-2-(2-aminophenyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol?
The InChIKey is XLMGKLPOXCUPLD-YTWAJWBKSA-N. The full InChI is InChI=1S/C11H16N2O3/c12-7-4-2-1-3-6(7)9-11(16)10(15)8(5-14)13-9/h1-4,8-11,13-16H,5,12H2/t8-,9+,10-,11+/m1/s1.
What are the key properties of (2S,3S,4R,5R)-2-(2-aminophenyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol?
(2S,3S,4R,5R)-2-(2-aminophenyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol has a molecular weight of 224.26 g/mol, XLogP of -1.00, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-2-(2-aminophenyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol is sourced from PubChem (CID 177364844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).