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

C11H18N2O2 — CID 56775092

IUPAC(4aR,7aS)-6-cyclobutyl-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCN1C(=O)CO[C@H]2CN(C3CCC3)C[C@H]21
InChIInChI=1S/C11H18N2O2/c1-12-9-5-13(8-3-2-4-8)6-10(9)15-7-11(12)14/h8-10H,2-7H2,1H3/t9-,10+/m1/s1
InChIKeyBZBZAGXOYORGQY-ZJUUUORDSA-N
MW210.28 g/mol
LogP0.08
Rot. Bonds1

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

(4aR,7aS)-6-cyclobutyl-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56775092) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is (4aR,7aS)-6-cyclobutyl-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-6-cyclobutyl-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56775092
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name(4aR,7aS)-6-cyclobutyl-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCN1C(=O)CO[C@H]2CN(C3CCC3)C[C@H]21
InChIInChI=1S/C11H18N2O2/c1-12-9-5-13(8-3-2-4-8)6-10(9)15-7-11(12)14/h8-10H,2-7H2,1H3/t9-,10+/m1/s1
InChIKeyBZBZAGXOYORGQY-ZJUUUORDSA-N
XLogP0.08
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6-cyclobutyl-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aS)-6-cyclobutyl-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 56775092) is (4aR,7aS)-6-cyclobutyl-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aS)-6-cyclobutyl-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aS)-6-cyclobutyl-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is CN1C(=O)CO[C@H]2CN(C3CCC3)C[C@H]21.
What is the InChIKey of (4aR,7aS)-6-cyclobutyl-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is BZBZAGXOYORGQY-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-12-9-5-13(8-3-2-4-8)6-10(9)15-7-11(12)14/h8-10H,2-7H2,1H3/t9-,10+/m1/s1.
What are the key properties of (4aR,7aS)-6-cyclobutyl-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-6-cyclobutyl-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 210.28 g/mol, XLogP of 0.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-6-cyclobutyl-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56775092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).