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

C9H14N2O3 — CID 56775306

IUPAC(4aR,7aS)-6-acetyl-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCC(=O)N1C[C@@H]2OCC(=O)N(C)[C@@H]2C1
InChIInChI=1S/C9H14N2O3/c1-6(12)11-3-7-8(4-11)14-5-9(13)10(7)2/h7-8H,3-5H2,1-2H3/t7-,8+/m1/s1
InChIKeyIAFZDRRKGPWSHG-SFYZADRCSA-N
MW198.22 g/mol
LogP-0.93
Rot. Bonds

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

(4aR,7aS)-6-acetyl-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56775306) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is (4aR,7aS)-6-acetyl-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-6-acetyl-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56775306
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name(4aR,7aS)-6-acetyl-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCC(=O)N1C[C@@H]2OCC(=O)N(C)[C@@H]2C1
InChIInChI=1S/C9H14N2O3/c1-6(12)11-3-7-8(4-11)14-5-9(13)10(7)2/h7-8H,3-5H2,1-2H3/t7-,8+/m1/s1
InChIKeyIAFZDRRKGPWSHG-SFYZADRCSA-N
XLogP-0.93
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 5-0.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6-acetyl-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aS)-6-acetyl-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 56775306) is (4aR,7aS)-6-acetyl-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aS)-6-acetyl-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aS)-6-acetyl-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is CC(=O)N1C[C@@H]2OCC(=O)N(C)[C@@H]2C1.
What is the InChIKey of (4aR,7aS)-6-acetyl-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is IAFZDRRKGPWSHG-SFYZADRCSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-6(12)11-3-7-8(4-11)14-5-9(13)10(7)2/h7-8H,3-5H2,1-2H3/t7-,8+/m1/s1.
What are the key properties of (4aR,7aS)-6-acetyl-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-6-acetyl-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 198.22 g/mol, XLogP of -0.93, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-6-acetyl-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56775306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).