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

C15H23NO4 — CID 71697441

IUPAC(2S,3R,4S,5R)-2-(2-hydroxyethyl)-5-(hydroxymethyl)-1-[(1S)-1-phenylethyl]pyrrolidine-3,4-diol
SMILESC[C@@H](c1ccccc1)N1[C@H](CO)[C@H](O)[C@H](O)[C@@H]1CCO
InChIInChI=1S/C15H23NO4/c1-10(11-5-3-2-4-6-11)16-12(7-8-17)14(19)15(20)13(16)9-18/h2-6,10,12-15,17-20H,7-9H2,1H3/t10-,12-,13+,14+,15-/m0/s1
InChIKeyBTQZZQNVNPQMLV-MQFWEAQZSA-N
MW281.35 g/mol
LogP-0.10
Rot. Bonds5

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

(2S,3R,4S,5R)-2-(2-hydroxyethyl)-5-(hydroxymethyl)-1-[(1S)-1-phenylethyl]pyrrolidine-3,4-diol (PubChem CID 71697441) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-(2-hydroxyethyl)-5-(hydroxymethyl)-1-[(1S)-1-phenylethyl]pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2-(2-hydroxyethyl)-5-(hydroxymethyl)-1-[(1S)-1-phenylethyl]pyrrolidine-3,4-diol
PubChem CID71697441
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name(2S,3R,4S,5R)-2-(2-hydroxyethyl)-5-(hydroxymethyl)-1-[(1S)-1-phenylethyl]pyrrolidine-3,4-diol
SMILESC[C@@H](c1ccccc1)N1[C@H](CO)[C@H](O)[C@H](O)[C@@H]1CCO
InChIInChI=1S/C15H23NO4/c1-10(11-5-3-2-4-6-11)16-12(7-8-17)14(19)15(20)13(16)9-18/h2-6,10,12-15,17-20H,7-9H2,1H3/t10-,12-,13+,14+,15-/m0/s1
InChIKeyBTQZZQNVNPQMLV-MQFWEAQZSA-N
XLogP-0.10
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 5-0.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-(2-hydroxyethyl)-5-(hydroxymethyl)-1-[(1S)-1-phenylethyl]pyrrolidine-3,4-diol?
The IUPAC name of (2S,3R,4S,5R)-2-(2-hydroxyethyl)-5-(hydroxymethyl)-1-[(1S)-1-phenylethyl]pyrrolidine-3,4-diol (CID 71697441) is (2S,3R,4S,5R)-2-(2-hydroxyethyl)-5-(hydroxymethyl)-1-[(1S)-1-phenylethyl]pyrrolidine-3,4-diol.
What is the SMILES notation for (2S,3R,4S,5R)-2-(2-hydroxyethyl)-5-(hydroxymethyl)-1-[(1S)-1-phenylethyl]pyrrolidine-3,4-diol?
The canonical SMILES for (2S,3R,4S,5R)-2-(2-hydroxyethyl)-5-(hydroxymethyl)-1-[(1S)-1-phenylethyl]pyrrolidine-3,4-diol is C[C@@H](c1ccccc1)N1[C@H](CO)[C@H](O)[C@H](O)[C@@H]1CCO.
What is the InChIKey of (2S,3R,4S,5R)-2-(2-hydroxyethyl)-5-(hydroxymethyl)-1-[(1S)-1-phenylethyl]pyrrolidine-3,4-diol?
The InChIKey is BTQZZQNVNPQMLV-MQFWEAQZSA-N. The full InChI is InChI=1S/C15H23NO4/c1-10(11-5-3-2-4-6-11)16-12(7-8-17)14(19)15(20)13(16)9-18/h2-6,10,12-15,17-20H,7-9H2,1H3/t10-,12-,13+,14+,15-/m0/s1.
What are the key properties of (2S,3R,4S,5R)-2-(2-hydroxyethyl)-5-(hydroxymethyl)-1-[(1S)-1-phenylethyl]pyrrolidine-3,4-diol?
(2S,3R,4S,5R)-2-(2-hydroxyethyl)-5-(hydroxymethyl)-1-[(1S)-1-phenylethyl]pyrrolidine-3,4-diol has a molecular weight of 281.35 g/mol, XLogP of -0.10, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2-(2-hydroxyethyl)-5-(hydroxymethyl)-1-[(1S)-1-phenylethyl]pyrrolidine-3,4-diol is sourced from PubChem (CID 71697441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).