3-methyl-4-[[2-(methylcarbamoyl)-4-pyridinyl]amino]oxolane-3-carboxylic acid

C13H17N3O4 — CID 66248530

IUPAC3-methyl-4-[[2-(methylcarbamoyl)-4-pyridinyl]amino]oxolane-3-carboxylic acid
SMILESCNC(=O)c1cc(NC2COCC2(C)C(=O)O)ccn1
InChIInChI=1S/C13H17N3O4/c1-13(12(18)19)7-20-6-10(13)16-8-3-4-15-9(5-8)11(17)14-2/h3-5,10H,6-7H2,1-2H3,(H,14,17)(H,15,16)(H,18,19)
InChIKeySTHOWYOYQDUDFQ-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.34
Rot. Bonds4

About 3-methyl-4-[[2-(methylcarbamoyl)-4-pyridinyl]amino]oxolane-3-carboxylic acid

3-methyl-4-[[2-(methylcarbamoyl)-4-pyridinyl]amino]oxolane-3-carboxylic acid (PubChem CID 66248530) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 3-methyl-4-[[2-(methylcarbamoyl)-4-pyridinyl]amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-4-[[2-(methylcarbamoyl)-4-pyridinyl]amino]oxolane-3-carboxylic acid
PubChem CID66248530
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name3-methyl-4-[[2-(methylcarbamoyl)-4-pyridinyl]amino]oxolane-3-carboxylic acid
SMILESCNC(=O)c1cc(NC2COCC2(C)C(=O)O)ccn1
InChIInChI=1S/C13H17N3O4/c1-13(12(18)19)7-20-6-10(13)16-8-3-4-15-9(5-8)11(17)14-2/h3-5,10H,6-7H2,1-2H3,(H,14,17)(H,15,16)(H,18,19)
InChIKeySTHOWYOYQDUDFQ-UHFFFAOYSA-N
XLogP0.34
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[2-(methylcarbamoyl)-4-pyridinyl]amino]oxolane-3-carboxylic acid?
The IUPAC name of 3-methyl-4-[[2-(methylcarbamoyl)-4-pyridinyl]amino]oxolane-3-carboxylic acid (CID 66248530) is 3-methyl-4-[[2-(methylcarbamoyl)-4-pyridinyl]amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-methyl-4-[[2-(methylcarbamoyl)-4-pyridinyl]amino]oxolane-3-carboxylic acid?
The canonical SMILES for 3-methyl-4-[[2-(methylcarbamoyl)-4-pyridinyl]amino]oxolane-3-carboxylic acid is CNC(=O)c1cc(NC2COCC2(C)C(=O)O)ccn1.
What is the InChIKey of 3-methyl-4-[[2-(methylcarbamoyl)-4-pyridinyl]amino]oxolane-3-carboxylic acid?
The InChIKey is STHOWYOYQDUDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-13(12(18)19)7-20-6-10(13)16-8-3-4-15-9(5-8)11(17)14-2/h3-5,10H,6-7H2,1-2H3,(H,14,17)(H,15,16)(H,18,19).
What are the key properties of 3-methyl-4-[[2-(methylcarbamoyl)-4-pyridinyl]amino]oxolane-3-carboxylic acid?
3-methyl-4-[[2-(methylcarbamoyl)-4-pyridinyl]amino]oxolane-3-carboxylic acid has a molecular weight of 279.30 g/mol, XLogP of 0.34, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[2-(methylcarbamoyl)-4-pyridinyl]amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66248530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).