2-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]pyridine-4-carboxylic acid

C12H16N2O4 — CID 114143620

IUPAC2-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]pyridine-4-carboxylic acid
SMILESCC1OCCC1(O)CNc1cc(C(=O)O)ccn1
InChIInChI=1S/C12H16N2O4/c1-8-12(17,3-5-18-8)7-14-10-6-9(11(15)16)2-4-13-10/h2,4,6,8,17H,3,5,7H2,1H3,(H,13,14)(H,15,16)
InChIKeyGHAKXEWKNUIRDS-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.73
Rot. Bonds4

About 2-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]pyridine-4-carboxylic acid

2-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]pyridine-4-carboxylic acid (PubChem CID 114143620) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]pyridine-4-carboxylic acid
PubChem CID114143620
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name2-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]pyridine-4-carboxylic acid
SMILESCC1OCCC1(O)CNc1cc(C(=O)O)ccn1
InChIInChI=1S/C12H16N2O4/c1-8-12(17,3-5-18-8)7-14-10-6-9(11(15)16)2-4-13-10/h2,4,6,8,17H,3,5,7H2,1H3,(H,13,14)(H,15,16)
InChIKeyGHAKXEWKNUIRDS-UHFFFAOYSA-N
XLogP0.73
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]pyridine-4-carboxylic acid?
The IUPAC name of 2-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]pyridine-4-carboxylic acid (CID 114143620) is 2-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]pyridine-4-carboxylic acid is CC1OCCC1(O)CNc1cc(C(=O)O)ccn1.
What is the InChIKey of 2-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]pyridine-4-carboxylic acid?
The InChIKey is GHAKXEWKNUIRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-8-12(17,3-5-18-8)7-14-10-6-9(11(15)16)2-4-13-10/h2,4,6,8,17H,3,5,7H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]pyridine-4-carboxylic acid?
2-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]pyridine-4-carboxylic acid has a molecular weight of 252.27 g/mol, XLogP of 0.73, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]pyridine-4-carboxylic acid is sourced from PubChem (CID 114143620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).