4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;(2S)-1-methyl-5-oxopyrrolidine-2-carboxylic acid

C14H20N2O6 — CID 44628823

IUPAC4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;(2S)-1-methyl-5-oxopyrrolidine-2-carboxylic acid
SMILESCN1C(=O)CC[C@H]1C(=O)O.Cc1ncc(CO)c(CO)c1O
InChIInChI=1S/C8H11NO3.C6H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5;1-7-4(6(9)10)2-3-5(7)8/h2,10-12H,3-4H2,1H3;4H,2-3H2,1H3,(H,9,10)/t;4-/m.0/s1
InChIKeyJHKQIDKEOJKXGJ-VWMHFEHESA-N
MW312.32 g/mol
LogP-0.23
Rot. Bonds3

About 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;(2S)-1-methyl-5-oxopyrrolidine-2-carboxylic acid

4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;(2S)-1-methyl-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 44628823) has the molecular formula C14H20N2O6 and a molecular weight of 312.32 g/mol. Its IUPAC name is 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;(2S)-1-methyl-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;(2S)-1-methyl-5-oxopyrrolidine-2-carboxylic acid
PubChem CID44628823
Molecular FormulaC14H20N2O6
Molecular Weight312.32 g/mol
Exact Mass312.13
IUPAC Name4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;(2S)-1-methyl-5-oxopyrrolidine-2-carboxylic acid
SMILESCN1C(=O)CC[C@H]1C(=O)O.Cc1ncc(CO)c(CO)c1O
InChIInChI=1S/C8H11NO3.C6H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5;1-7-4(6(9)10)2-3-5(7)8/h2,10-12H,3-4H2,1H3;4H,2-3H2,1H3,(H,9,10)/t;4-/m.0/s1
InChIKeyJHKQIDKEOJKXGJ-VWMHFEHESA-N
XLogP-0.23
TPSA131.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 5-0.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;(2S)-1-methyl-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;(2S)-1-methyl-5-oxopyrrolidine-2-carboxylic acid (CID 44628823) is 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;(2S)-1-methyl-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;(2S)-1-methyl-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;(2S)-1-methyl-5-oxopyrrolidine-2-carboxylic acid is CN1C(=O)CC[C@H]1C(=O)O.Cc1ncc(CO)c(CO)c1O.
What is the InChIKey of 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;(2S)-1-methyl-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is JHKQIDKEOJKXGJ-VWMHFEHESA-N. The full InChI is InChI=1S/C8H11NO3.C6H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5;1-7-4(6(9)10)2-3-5(7)8/h2,10-12H,3-4H2,1H3;4H,2-3H2,1H3,(H,9,10)/t;4-/m.0/s1.
What are the key properties of 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;(2S)-1-methyl-5-oxopyrrolidine-2-carboxylic acid?
4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;(2S)-1-methyl-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 312.32 g/mol, XLogP of -0.23, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;(2S)-1-methyl-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 44628823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).