3-oxo-2-pentan-3-yl-4,6-dihydropyrrolo[3,4-b][1,4]oxazine-7-carboxylic acid

C12H16N2O4 — CID 82377400

IUPAC3-oxo-2-pentan-3-yl-4,6-dihydropyrrolo[3,4-b][1,4]oxazine-7-carboxylic acid
SMILESCCC(CC)C1Oc2c(c[nH]c2C(=O)O)NC1=O
InChIInChI=1S/C12H16N2O4/c1-3-6(4-2)9-11(15)14-7-5-13-8(12(16)17)10(7)18-9/h5-6,9,13H,3-4H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyRZHLBEXPLTUXLV-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.85
Rot. Bonds4

About 3-oxo-2-pentan-3-yl-4,6-dihydropyrrolo[3,4-b][1,4]oxazine-7-carboxylic acid

3-oxo-2-pentan-3-yl-4,6-dihydropyrrolo[3,4-b][1,4]oxazine-7-carboxylic acid (PubChem CID 82377400) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-oxo-2-pentan-3-yl-4,6-dihydropyrrolo[3,4-b][1,4]oxazine-7-carboxylic acid.

Molecular Properties

Compound Name3-oxo-2-pentan-3-yl-4,6-dihydropyrrolo[3,4-b][1,4]oxazine-7-carboxylic acid
PubChem CID82377400
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name3-oxo-2-pentan-3-yl-4,6-dihydropyrrolo[3,4-b][1,4]oxazine-7-carboxylic acid
SMILESCCC(CC)C1Oc2c(c[nH]c2C(=O)O)NC1=O
InChIInChI=1S/C12H16N2O4/c1-3-6(4-2)9-11(15)14-7-5-13-8(12(16)17)10(7)18-9/h5-6,9,13H,3-4H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyRZHLBEXPLTUXLV-UHFFFAOYSA-N
XLogP1.85
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-pentan-3-yl-4,6-dihydropyrrolo[3,4-b][1,4]oxazine-7-carboxylic acid?
The IUPAC name of 3-oxo-2-pentan-3-yl-4,6-dihydropyrrolo[3,4-b][1,4]oxazine-7-carboxylic acid (CID 82377400) is 3-oxo-2-pentan-3-yl-4,6-dihydropyrrolo[3,4-b][1,4]oxazine-7-carboxylic acid.
What is the SMILES notation for 3-oxo-2-pentan-3-yl-4,6-dihydropyrrolo[3,4-b][1,4]oxazine-7-carboxylic acid?
The canonical SMILES for 3-oxo-2-pentan-3-yl-4,6-dihydropyrrolo[3,4-b][1,4]oxazine-7-carboxylic acid is CCC(CC)C1Oc2c(c[nH]c2C(=O)O)NC1=O.
What is the InChIKey of 3-oxo-2-pentan-3-yl-4,6-dihydropyrrolo[3,4-b][1,4]oxazine-7-carboxylic acid?
The InChIKey is RZHLBEXPLTUXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-3-6(4-2)9-11(15)14-7-5-13-8(12(16)17)10(7)18-9/h5-6,9,13H,3-4H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-oxo-2-pentan-3-yl-4,6-dihydropyrrolo[3,4-b][1,4]oxazine-7-carboxylic acid?
3-oxo-2-pentan-3-yl-4,6-dihydropyrrolo[3,4-b][1,4]oxazine-7-carboxylic acid has a molecular weight of 252.27 g/mol, XLogP of 1.85, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-pentan-3-yl-4,6-dihydropyrrolo[3,4-b][1,4]oxazine-7-carboxylic acid is sourced from PubChem (CID 82377400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).