(4aR,7aS)-4-methyl-6-(pyridine-2-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

C13H15N3O3 — CID 56775312

IUPAC(4aR,7aS)-4-methyl-6-(pyridine-2-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCN1C(=O)CO[C@H]2CN(C(=O)c3ccccn3)C[C@H]21
InChIInChI=1S/C13H15N3O3/c1-15-10-6-16(7-11(10)19-8-12(15)17)13(18)9-4-2-3-5-14-9/h2-5,10-11H,6-8H2,1H3/t10-,11+/m1/s1
InChIKeyVBUDXWYIYIDNOW-MNOVXSKESA-N
MW261.28 g/mol
LogP-0.24
Rot. Bonds1

About (4aR,7aS)-4-methyl-6-(pyridine-2-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

(4aR,7aS)-4-methyl-6-(pyridine-2-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56775312) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is (4aR,7aS)-4-methyl-6-(pyridine-2-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-4-methyl-6-(pyridine-2-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56775312
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name(4aR,7aS)-4-methyl-6-(pyridine-2-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCN1C(=O)CO[C@H]2CN(C(=O)c3ccccn3)C[C@H]21
InChIInChI=1S/C13H15N3O3/c1-15-10-6-16(7-11(10)19-8-12(15)17)13(18)9-4-2-3-5-14-9/h2-5,10-11H,6-8H2,1H3/t10-,11+/m1/s1
InChIKeyVBUDXWYIYIDNOW-MNOVXSKESA-N
XLogP-0.24
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-methyl-6-(pyridine-2-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aS)-4-methyl-6-(pyridine-2-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 56775312) is (4aR,7aS)-4-methyl-6-(pyridine-2-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aS)-4-methyl-6-(pyridine-2-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aS)-4-methyl-6-(pyridine-2-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is CN1C(=O)CO[C@H]2CN(C(=O)c3ccccn3)C[C@H]21.
What is the InChIKey of (4aR,7aS)-4-methyl-6-(pyridine-2-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is VBUDXWYIYIDNOW-MNOVXSKESA-N. The full InChI is InChI=1S/C13H15N3O3/c1-15-10-6-16(7-11(10)19-8-12(15)17)13(18)9-4-2-3-5-14-9/h2-5,10-11H,6-8H2,1H3/t10-,11+/m1/s1.
What are the key properties of (4aR,7aS)-4-methyl-6-(pyridine-2-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-4-methyl-6-(pyridine-2-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 261.28 g/mol, XLogP of -0.24, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-methyl-6-(pyridine-2-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56775312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).