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

C14H16N2O3 — CID 56775307

IUPAC(4aR,7aS)-6-benzoyl-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCN1C(=O)CO[C@H]2CN(C(=O)c3ccccc3)C[C@H]21
InChIInChI=1S/C14H16N2O3/c1-15-11-7-16(8-12(11)19-9-13(15)17)14(18)10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3/t11-,12+/m1/s1
InChIKeyRIQQZEDGZCWTSP-NEPJUHHUSA-N
MW260.29 g/mol
LogP0.37
Rot. Bonds1

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

(4aR,7aS)-6-benzoyl-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56775307) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is (4aR,7aS)-6-benzoyl-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-6-benzoyl-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56775307
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name(4aR,7aS)-6-benzoyl-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCN1C(=O)CO[C@H]2CN(C(=O)c3ccccc3)C[C@H]21
InChIInChI=1S/C14H16N2O3/c1-15-11-7-16(8-12(11)19-9-13(15)17)14(18)10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3/t11-,12+/m1/s1
InChIKeyRIQQZEDGZCWTSP-NEPJUHHUSA-N
XLogP0.37
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 ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6-benzoyl-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aS)-6-benzoyl-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 56775307) is (4aR,7aS)-6-benzoyl-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aS)-6-benzoyl-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aS)-6-benzoyl-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is CN1C(=O)CO[C@H]2CN(C(=O)c3ccccc3)C[C@H]21.
What is the InChIKey of (4aR,7aS)-6-benzoyl-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is RIQQZEDGZCWTSP-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-15-11-7-16(8-12(11)19-9-13(15)17)14(18)10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3/t11-,12+/m1/s1.
What are the key properties of (4aR,7aS)-6-benzoyl-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-6-benzoyl-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 260.29 g/mol, XLogP of 0.37, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-6-benzoyl-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56775307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).