1-hydroxy-1-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]butan-2-one;(2S)-5-oxopyrrolidine-2-carboxylic acid

C16H22N2O7 — CID 53236170

IUPAC1-hydroxy-1-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]butan-2-one;(2S)-5-oxopyrrolidine-2-carboxylic acid
SMILESCCC(=O)C(O)c1cnc(C)c(O)c1CO.O=C1CC[C@@H](C(=O)O)N1
InChIInChI=1S/C11H15NO4.C5H7NO3/c1-3-9(14)11(16)7-4-12-6(2)10(15)8(7)5-13;7-4-2-1-3(6-4)5(8)9/h4,11,13,15-16H,3,5H2,1-2H3;3H,1-2H2,(H,6,7)(H,8,9)/t;3-/m.0/s1
InChIKeyWMGYLQIYVZOHNG-HVDRVSQOSA-N
MW354.36 g/mol
LogP-0.05
Rot. Bonds5

About 1-hydroxy-1-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]butan-2-one;(2S)-5-oxopyrrolidine-2-carboxylic acid

1-hydroxy-1-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]butan-2-one;(2S)-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 53236170) has the molecular formula C16H22N2O7 and a molecular weight of 354.36 g/mol. Its IUPAC name is 1-hydroxy-1-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]butan-2-one;(2S)-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-hydroxy-1-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]butan-2-one;(2S)-5-oxopyrrolidine-2-carboxylic acid
PubChem CID53236170
Molecular FormulaC16H22N2O7
Molecular Weight354.36 g/mol
Exact Mass354.14
IUPAC Name1-hydroxy-1-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]butan-2-one;(2S)-5-oxopyrrolidine-2-carboxylic acid
SMILESCCC(=O)C(O)c1cnc(C)c(O)c1CO.O=C1CC[C@@H](C(=O)O)N1
InChIInChI=1S/C11H15NO4.C5H7NO3/c1-3-9(14)11(16)7-4-12-6(2)10(15)8(7)5-13;7-4-2-1-3(6-4)5(8)9/h4,11,13,15-16H,3,5H2,1-2H3;3H,1-2H2,(H,6,7)(H,8,9)/t;3-/m.0/s1
InChIKeyWMGYLQIYVZOHNG-HVDRVSQOSA-N
XLogP-0.05
TPSA157.05 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 5-0.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-1-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]butan-2-one;(2S)-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of 1-hydroxy-1-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]butan-2-one;(2S)-5-oxopyrrolidine-2-carboxylic acid (CID 53236170) is 1-hydroxy-1-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]butan-2-one;(2S)-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-hydroxy-1-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]butan-2-one;(2S)-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-hydroxy-1-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]butan-2-one;(2S)-5-oxopyrrolidine-2-carboxylic acid is CCC(=O)C(O)c1cnc(C)c(O)c1CO.O=C1CC[C@@H](C(=O)O)N1.
What is the InChIKey of 1-hydroxy-1-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]butan-2-one;(2S)-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is WMGYLQIYVZOHNG-HVDRVSQOSA-N. The full InChI is InChI=1S/C11H15NO4.C5H7NO3/c1-3-9(14)11(16)7-4-12-6(2)10(15)8(7)5-13;7-4-2-1-3(6-4)5(8)9/h4,11,13,15-16H,3,5H2,1-2H3;3H,1-2H2,(H,6,7)(H,8,9)/t;3-/m.0/s1.
What are the key properties of 1-hydroxy-1-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]butan-2-one;(2S)-5-oxopyrrolidine-2-carboxylic acid?
1-hydroxy-1-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]butan-2-one;(2S)-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 354.36 g/mol, XLogP of -0.05, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-1-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]butan-2-one;(2S)-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 53236170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).