(2R,3R,4S,5R)-2,5-bis(hydroxymethyl)-1-methylpyrrolidine-3,4-diol

C7H15NO4 — CID 90059634

IUPAC(2R,3R,4S,5R)-2,5-bis(hydroxymethyl)-1-methylpyrrolidine-3,4-diol
SMILESCN1[C@H](CO)[C@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C7H15NO4/c1-8-4(2-9)6(11)7(12)5(8)3-10/h4-7,9-12H,2-3H2,1H3/t4-,5-,6-,7+/m1/s1
InChIKeyYWBPEHFIHKFMMC-GBNDHIKLSA-N
MW177.20 g/mol
LogP-2.62
Rot. Bonds2

About (2R,3R,4S,5R)-2,5-bis(hydroxymethyl)-1-methylpyrrolidine-3,4-diol

(2R,3R,4S,5R)-2,5-bis(hydroxymethyl)-1-methylpyrrolidine-3,4-diol (PubChem CID 90059634) has the molecular formula C7H15NO4 and a molecular weight of 177.20 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2,5-bis(hydroxymethyl)-1-methylpyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2,5-bis(hydroxymethyl)-1-methylpyrrolidine-3,4-diol
PubChem CID90059634
Molecular FormulaC7H15NO4
Molecular Weight177.20 g/mol
Exact Mass177.10
IUPAC Name(2R,3R,4S,5R)-2,5-bis(hydroxymethyl)-1-methylpyrrolidine-3,4-diol
SMILESCN1[C@H](CO)[C@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C7H15NO4/c1-8-4(2-9)6(11)7(12)5(8)3-10/h4-7,9-12H,2-3H2,1H3/t4-,5-,6-,7+/m1/s1
InChIKeyYWBPEHFIHKFMMC-GBNDHIKLSA-N
XLogP-2.62
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 5-2.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2R,3R,4S,5R)-2,5-bis(hydroxymethyl)-1-methylpyrrolidine-3,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2,5-bis(hydroxymethyl)-1-methylpyrrolidine-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2,5-bis(hydroxymethyl)-1-methylpyrrolidine-3,4-diol (CID 90059634) is (2R,3R,4S,5R)-2,5-bis(hydroxymethyl)-1-methylpyrrolidine-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2,5-bis(hydroxymethyl)-1-methylpyrrolidine-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2,5-bis(hydroxymethyl)-1-methylpyrrolidine-3,4-diol is CN1[C@H](CO)[C@H](O)[C@H](O)[C@H]1CO.
What is the InChIKey of (2R,3R,4S,5R)-2,5-bis(hydroxymethyl)-1-methylpyrrolidine-3,4-diol?
The InChIKey is YWBPEHFIHKFMMC-GBNDHIKLSA-N. The full InChI is InChI=1S/C7H15NO4/c1-8-4(2-9)6(11)7(12)5(8)3-10/h4-7,9-12H,2-3H2,1H3/t4-,5-,6-,7+/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2,5-bis(hydroxymethyl)-1-methylpyrrolidine-3,4-diol?
(2R,3R,4S,5R)-2,5-bis(hydroxymethyl)-1-methylpyrrolidine-3,4-diol has a molecular weight of 177.20 g/mol, XLogP of -2.62, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2,5-bis(hydroxymethyl)-1-methylpyrrolidine-3,4-diol is sourced from PubChem (CID 90059634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).