(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]pyrrolidine-3,4-diol

C14H22N2O4 — CID 11737619

IUPAC(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]pyrrolidine-3,4-diol
SMILESOC[C@H](NC[C@H]1N[C@H](CO)[C@H](O)[C@@H]1O)c1ccccc1
InChIInChI=1S/C14H22N2O4/c17-7-11(9-4-2-1-3-5-9)15-6-10-13(19)14(20)12(8-18)16-10/h1-5,10-20H,6-8H2/t10-,11+,12-,13-,14+/m1/s1
InChIKeySEVCWNIQSBMQIX-ITGHMWBKSA-N
MW282.34 g/mol
LogP-1.64
Rot. Bonds6

About (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]pyrrolidine-3,4-diol

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]pyrrolidine-3,4-diol (PubChem CID 11737619) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]pyrrolidine-3,4-diol
PubChem CID11737619
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]pyrrolidine-3,4-diol
SMILESOC[C@H](NC[C@H]1N[C@H](CO)[C@H](O)[C@@H]1O)c1ccccc1
InChIInChI=1S/C14H22N2O4/c17-7-11(9-4-2-1-3-5-9)15-6-10-13(19)14(20)12(8-18)16-10/h1-5,10-20H,6-8H2/t10-,11+,12-,13-,14+/m1/s1
InChIKeySEVCWNIQSBMQIX-ITGHMWBKSA-N
XLogP-1.64
TPSA104.98 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.34
LogP ≤ 5-1.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]pyrrolidine-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]pyrrolidine-3,4-diol (CID 11737619) is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]pyrrolidine-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]pyrrolidine-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]pyrrolidine-3,4-diol is OC[C@H](NC[C@H]1N[C@H](CO)[C@H](O)[C@@H]1O)c1ccccc1.
What is the InChIKey of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]pyrrolidine-3,4-diol?
The InChIKey is SEVCWNIQSBMQIX-ITGHMWBKSA-N. The full InChI is InChI=1S/C14H22N2O4/c17-7-11(9-4-2-1-3-5-9)15-6-10-13(19)14(20)12(8-18)16-10/h1-5,10-20H,6-8H2/t10-,11+,12-,13-,14+/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]pyrrolidine-3,4-diol?
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]pyrrolidine-3,4-diol has a molecular weight of 282.34 g/mol, XLogP of -1.64, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]pyrrolidine-3,4-diol is sourced from PubChem (CID 11737619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).