(2S,3R,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-5-(hydroxymethyl)-1-methylpyrrolidine-3,4-diol

C8H17NO5 — CID 58948082

IUPAC(2S,3R,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-5-(hydroxymethyl)-1-methylpyrrolidine-3,4-diol
SMILESCN1[C@@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C8H17NO5/c1-9-4(2-10)7(13)8(14)6(9)5(12)3-11/h4-8,10-14H,2-3H2,1H3/t4-,5+,6+,7-,8-/m1/s1
InChIKeyNUWMWLVJMXEBKW-DWOUCZDBSA-N
MW207.23 g/mol
LogP-3.26
Rot. Bonds3

About (2S,3R,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-5-(hydroxymethyl)-1-methylpyrrolidine-3,4-diol

(2S,3R,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-5-(hydroxymethyl)-1-methylpyrrolidine-3,4-diol (PubChem CID 58948082) has the molecular formula C8H17NO5 and a molecular weight of 207.23 g/mol. Its IUPAC name is (2S,3R,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-5-(hydroxymethyl)-1-methylpyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-5-(hydroxymethyl)-1-methylpyrrolidine-3,4-diol
PubChem CID58948082
Molecular FormulaC8H17NO5
Molecular Weight207.23 g/mol
Exact Mass207.11
IUPAC Name(2S,3R,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-5-(hydroxymethyl)-1-methylpyrrolidine-3,4-diol
SMILESCN1[C@@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C8H17NO5/c1-9-4(2-10)7(13)8(14)6(9)5(12)3-11/h4-8,10-14H,2-3H2,1H3/t4-,5+,6+,7-,8-/m1/s1
InChIKeyNUWMWLVJMXEBKW-DWOUCZDBSA-N
XLogP-3.26
TPSA104.39 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 5-3.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-5-(hydroxymethyl)-1-methylpyrrolidine-3,4-diol?
The IUPAC name of (2S,3R,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-5-(hydroxymethyl)-1-methylpyrrolidine-3,4-diol (CID 58948082) is (2S,3R,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-5-(hydroxymethyl)-1-methylpyrrolidine-3,4-diol.
What is the SMILES notation for (2S,3R,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-5-(hydroxymethyl)-1-methylpyrrolidine-3,4-diol?
The canonical SMILES for (2S,3R,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-5-(hydroxymethyl)-1-methylpyrrolidine-3,4-diol is CN1[C@@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@H]1CO.
What is the InChIKey of (2S,3R,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-5-(hydroxymethyl)-1-methylpyrrolidine-3,4-diol?
The InChIKey is NUWMWLVJMXEBKW-DWOUCZDBSA-N. The full InChI is InChI=1S/C8H17NO5/c1-9-4(2-10)7(13)8(14)6(9)5(12)3-11/h4-8,10-14H,2-3H2,1H3/t4-,5+,6+,7-,8-/m1/s1.
What are the key properties of (2S,3R,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-5-(hydroxymethyl)-1-methylpyrrolidine-3,4-diol?
(2S,3R,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-5-(hydroxymethyl)-1-methylpyrrolidine-3,4-diol has a molecular weight of 207.23 g/mol, XLogP of -3.26, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-5-(hydroxymethyl)-1-methylpyrrolidine-3,4-diol is sourced from PubChem (CID 58948082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).