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

C6H13NO3 — CID 171116056

IUPAC(2R,3S,4R)-2-(hydroxymethyl)-1-methylpyrrolidine-3,4-diol
SMILESCN1C[C@@H](O)[C@@H](O)[C@H]1CO
InChIInChI=1S/C6H13NO3/c1-7-2-5(9)6(10)4(7)3-8/h4-6,8-10H,2-3H2,1H3/t4-,5-,6+/m1/s1
InChIKeyUBVOJPDDTVFNFJ-PBXRRBTRSA-N
MW147.17 g/mol
LogP-1.99
Rot. Bonds1

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

(2R,3S,4R)-2-(hydroxymethyl)-1-methylpyrrolidine-3,4-diol (PubChem CID 171116056) has the molecular formula C6H13NO3 and a molecular weight of 147.17 g/mol. Its IUPAC name is (2R,3S,4R)-2-(hydroxymethyl)-1-methylpyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R)-2-(hydroxymethyl)-1-methylpyrrolidine-3,4-diol
PubChem CID171116056
Molecular FormulaC6H13NO3
Molecular Weight147.17 g/mol
Exact Mass147.09
IUPAC Name(2R,3S,4R)-2-(hydroxymethyl)-1-methylpyrrolidine-3,4-diol
SMILESCN1C[C@@H](O)[C@@H](O)[C@H]1CO
InChIInChI=1S/C6H13NO3/c1-7-2-5(9)6(10)4(7)3-8/h4-6,8-10H,2-3H2,1H3/t4-,5-,6+/m1/s1
InChIKeyUBVOJPDDTVFNFJ-PBXRRBTRSA-N
XLogP-1.99
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.17
LogP ≤ 5-1.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-2-(hydroxymethyl)-1-methylpyrrolidine-3,4-diol?
The IUPAC name of (2R,3S,4R)-2-(hydroxymethyl)-1-methylpyrrolidine-3,4-diol (CID 171116056) is (2R,3S,4R)-2-(hydroxymethyl)-1-methylpyrrolidine-3,4-diol.
What is the SMILES notation for (2R,3S,4R)-2-(hydroxymethyl)-1-methylpyrrolidine-3,4-diol?
The canonical SMILES for (2R,3S,4R)-2-(hydroxymethyl)-1-methylpyrrolidine-3,4-diol is CN1C[C@@H](O)[C@@H](O)[C@H]1CO.
What is the InChIKey of (2R,3S,4R)-2-(hydroxymethyl)-1-methylpyrrolidine-3,4-diol?
The InChIKey is UBVOJPDDTVFNFJ-PBXRRBTRSA-N. The full InChI is InChI=1S/C6H13NO3/c1-7-2-5(9)6(10)4(7)3-8/h4-6,8-10H,2-3H2,1H3/t4-,5-,6+/m1/s1.
What are the key properties of (2R,3S,4R)-2-(hydroxymethyl)-1-methylpyrrolidine-3,4-diol?
(2R,3S,4R)-2-(hydroxymethyl)-1-methylpyrrolidine-3,4-diol has a molecular weight of 147.17 g/mol, XLogP of -1.99, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-2-(hydroxymethyl)-1-methylpyrrolidine-3,4-diol is sourced from PubChem (CID 171116056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).