3-methyl-4-[(1-methyl-2-oxopyridine-4-carbonyl)amino]oxolane-3-carboxylic acid

C13H16N2O5 — CID 66256432

IUPAC3-methyl-4-[(1-methyl-2-oxopyridine-4-carbonyl)amino]oxolane-3-carboxylic acid
SMILESCn1ccc(C(=O)NC2COCC2(C)C(=O)O)cc1=O
InChIInChI=1S/C13H16N2O5/c1-13(12(18)19)7-20-6-9(13)14-11(17)8-3-4-15(2)10(16)5-8/h3-5,9H,6-7H2,1-2H3,(H,14,17)(H,18,19)
InChIKeyHQJJWAACKJACOF-UHFFFAOYSA-N
MW280.28 g/mol
LogP-0.40
Rot. Bonds3

About 3-methyl-4-[(1-methyl-2-oxopyridine-4-carbonyl)amino]oxolane-3-carboxylic acid

3-methyl-4-[(1-methyl-2-oxopyridine-4-carbonyl)amino]oxolane-3-carboxylic acid (PubChem CID 66256432) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 3-methyl-4-[(1-methyl-2-oxopyridine-4-carbonyl)amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-4-[(1-methyl-2-oxopyridine-4-carbonyl)amino]oxolane-3-carboxylic acid
PubChem CID66256432
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name3-methyl-4-[(1-methyl-2-oxopyridine-4-carbonyl)amino]oxolane-3-carboxylic acid
SMILESCn1ccc(C(=O)NC2COCC2(C)C(=O)O)cc1=O
InChIInChI=1S/C13H16N2O5/c1-13(12(18)19)7-20-6-9(13)14-11(17)8-3-4-15(2)10(16)5-8/h3-5,9H,6-7H2,1-2H3,(H,14,17)(H,18,19)
InChIKeyHQJJWAACKJACOF-UHFFFAOYSA-N
XLogP-0.40
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(1-methyl-2-oxopyridine-4-carbonyl)amino]oxolane-3-carboxylic acid?
The IUPAC name of 3-methyl-4-[(1-methyl-2-oxopyridine-4-carbonyl)amino]oxolane-3-carboxylic acid (CID 66256432) is 3-methyl-4-[(1-methyl-2-oxopyridine-4-carbonyl)amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-methyl-4-[(1-methyl-2-oxopyridine-4-carbonyl)amino]oxolane-3-carboxylic acid?
The canonical SMILES for 3-methyl-4-[(1-methyl-2-oxopyridine-4-carbonyl)amino]oxolane-3-carboxylic acid is Cn1ccc(C(=O)NC2COCC2(C)C(=O)O)cc1=O.
What is the InChIKey of 3-methyl-4-[(1-methyl-2-oxopyridine-4-carbonyl)amino]oxolane-3-carboxylic acid?
The InChIKey is HQJJWAACKJACOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-13(12(18)19)7-20-6-9(13)14-11(17)8-3-4-15(2)10(16)5-8/h3-5,9H,6-7H2,1-2H3,(H,14,17)(H,18,19).
What are the key properties of 3-methyl-4-[(1-methyl-2-oxopyridine-4-carbonyl)amino]oxolane-3-carboxylic acid?
3-methyl-4-[(1-methyl-2-oxopyridine-4-carbonyl)amino]oxolane-3-carboxylic acid has a molecular weight of 280.28 g/mol, XLogP of -0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(1-methyl-2-oxopyridine-4-carbonyl)amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66256432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).