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

C16H22N2O2 — CID 56774971

IUPAC(4aR,7aS)-6-(2-methylpropyl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCC(C)CN1C[C@@H]2OCC(=O)N(c3ccccc3)[C@@H]2C1
InChIInChI=1S/C16H22N2O2/c1-12(2)8-17-9-14-15(10-17)20-11-16(19)18(14)13-6-4-3-5-7-13/h3-7,12,14-15H,8-11H2,1-2H3/t14-,15+/m1/s1
InChIKeyXBZFBDHVFRVFSG-CABCVRRESA-N
MW274.36 g/mol
LogP1.76
Rot. Bonds3

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

(4aR,7aS)-6-(2-methylpropyl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56774971) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is (4aR,7aS)-6-(2-methylpropyl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-6-(2-methylpropyl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56774971
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name(4aR,7aS)-6-(2-methylpropyl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCC(C)CN1C[C@@H]2OCC(=O)N(c3ccccc3)[C@@H]2C1
InChIInChI=1S/C16H22N2O2/c1-12(2)8-17-9-14-15(10-17)20-11-16(19)18(14)13-6-4-3-5-7-13/h3-7,12,14-15H,8-11H2,1-2H3/t14-,15+/m1/s1
InChIKeyXBZFBDHVFRVFSG-CABCVRRESA-N
XLogP1.76
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6-(2-methylpropyl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aS)-6-(2-methylpropyl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 56774971) is (4aR,7aS)-6-(2-methylpropyl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aS)-6-(2-methylpropyl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aS)-6-(2-methylpropyl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is CC(C)CN1C[C@@H]2OCC(=O)N(c3ccccc3)[C@@H]2C1.
What is the InChIKey of (4aR,7aS)-6-(2-methylpropyl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is XBZFBDHVFRVFSG-CABCVRRESA-N. The full InChI is InChI=1S/C16H22N2O2/c1-12(2)8-17-9-14-15(10-17)20-11-16(19)18(14)13-6-4-3-5-7-13/h3-7,12,14-15H,8-11H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of (4aR,7aS)-6-(2-methylpropyl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-6-(2-methylpropyl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 274.36 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-6-(2-methylpropyl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56774971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).