6-methyl-2-pentan-3-yl-3,4-dihydro-2H-pyrrolo[3,4-b][1,4]oxazine-7-carboxylic acid

C13H20N2O3 — CID 82377706

IUPAC6-methyl-2-pentan-3-yl-3,4-dihydro-2H-pyrrolo[3,4-b][1,4]oxazine-7-carboxylic acid
SMILESCCC(CC)C1CNc2cn(C)c(C(=O)O)c2O1
InChIInChI=1S/C13H20N2O3/c1-4-8(5-2)10-6-14-9-7-15(3)11(13(16)17)12(9)18-10/h7-8,10,14H,4-6H2,1-3H3,(H,16,17)
InChIKeyLGAUSXWTRXYBRM-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.33
Rot. Bonds4

About 6-methyl-2-pentan-3-yl-3,4-dihydro-2H-pyrrolo[3,4-b][1,4]oxazine-7-carboxylic acid

6-methyl-2-pentan-3-yl-3,4-dihydro-2H-pyrrolo[3,4-b][1,4]oxazine-7-carboxylic acid (PubChem CID 82377706) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 6-methyl-2-pentan-3-yl-3,4-dihydro-2H-pyrrolo[3,4-b][1,4]oxazine-7-carboxylic acid.

Molecular Properties

Compound Name6-methyl-2-pentan-3-yl-3,4-dihydro-2H-pyrrolo[3,4-b][1,4]oxazine-7-carboxylic acid
PubChem CID82377706
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name6-methyl-2-pentan-3-yl-3,4-dihydro-2H-pyrrolo[3,4-b][1,4]oxazine-7-carboxylic acid
SMILESCCC(CC)C1CNc2cn(C)c(C(=O)O)c2O1
InChIInChI=1S/C13H20N2O3/c1-4-8(5-2)10-6-14-9-7-15(3)11(13(16)17)12(9)18-10/h7-8,10,14H,4-6H2,1-3H3,(H,16,17)
InChIKeyLGAUSXWTRXYBRM-UHFFFAOYSA-N
XLogP2.33
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-pentan-3-yl-3,4-dihydro-2H-pyrrolo[3,4-b][1,4]oxazine-7-carboxylic acid?
The IUPAC name of 6-methyl-2-pentan-3-yl-3,4-dihydro-2H-pyrrolo[3,4-b][1,4]oxazine-7-carboxylic acid (CID 82377706) is 6-methyl-2-pentan-3-yl-3,4-dihydro-2H-pyrrolo[3,4-b][1,4]oxazine-7-carboxylic acid.
What is the SMILES notation for 6-methyl-2-pentan-3-yl-3,4-dihydro-2H-pyrrolo[3,4-b][1,4]oxazine-7-carboxylic acid?
The canonical SMILES for 6-methyl-2-pentan-3-yl-3,4-dihydro-2H-pyrrolo[3,4-b][1,4]oxazine-7-carboxylic acid is CCC(CC)C1CNc2cn(C)c(C(=O)O)c2O1.
What is the InChIKey of 6-methyl-2-pentan-3-yl-3,4-dihydro-2H-pyrrolo[3,4-b][1,4]oxazine-7-carboxylic acid?
The InChIKey is LGAUSXWTRXYBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-4-8(5-2)10-6-14-9-7-15(3)11(13(16)17)12(9)18-10/h7-8,10,14H,4-6H2,1-3H3,(H,16,17).
What are the key properties of 6-methyl-2-pentan-3-yl-3,4-dihydro-2H-pyrrolo[3,4-b][1,4]oxazine-7-carboxylic acid?
6-methyl-2-pentan-3-yl-3,4-dihydro-2H-pyrrolo[3,4-b][1,4]oxazine-7-carboxylic acid has a molecular weight of 252.31 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-pentan-3-yl-3,4-dihydro-2H-pyrrolo[3,4-b][1,4]oxazine-7-carboxylic acid is sourced from PubChem (CID 82377706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).