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

C14H16N2O3 — CID 56775188

IUPAC(4aR,7aS)-6-acetyl-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCC(=O)N1C[C@@H]2OCC(=O)N(c3ccccc3)[C@@H]2C1
InChIInChI=1S/C14H16N2O3/c1-10(17)15-7-12-13(8-15)19-9-14(18)16(12)11-5-3-2-4-6-11/h2-6,12-13H,7-9H2,1H3/t12-,13+/m1/s1
InChIKeyKUQCISHZHNLQHE-OLZOCXBDSA-N
MW260.29 g/mol
LogP0.65
Rot. Bonds1

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

(4aR,7aS)-6-acetyl-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56775188) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is (4aR,7aS)-6-acetyl-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-6-acetyl-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56775188
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name(4aR,7aS)-6-acetyl-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCC(=O)N1C[C@@H]2OCC(=O)N(c3ccccc3)[C@@H]2C1
InChIInChI=1S/C14H16N2O3/c1-10(17)15-7-12-13(8-15)19-9-14(18)16(12)11-5-3-2-4-6-11/h2-6,12-13H,7-9H2,1H3/t12-,13+/m1/s1
InChIKeyKUQCISHZHNLQHE-OLZOCXBDSA-N
XLogP0.65
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.65
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-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aS)-6-acetyl-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 56775188) is (4aR,7aS)-6-acetyl-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aS)-6-acetyl-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aS)-6-acetyl-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is CC(=O)N1C[C@@H]2OCC(=O)N(c3ccccc3)[C@@H]2C1.
What is the InChIKey of (4aR,7aS)-6-acetyl-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is KUQCISHZHNLQHE-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-10(17)15-7-12-13(8-15)19-9-14(18)16(12)11-5-3-2-4-6-11/h2-6,12-13H,7-9H2,1H3/t12-,13+/m1/s1.
What are the key properties of (4aR,7aS)-6-acetyl-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-6-acetyl-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 260.29 g/mol, XLogP of 0.65, 1 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-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56775188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).