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

C12H22N2O2 — CID 56775066

IUPAC(4aR,7aS)-4,6-di(propan-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCC(C)N1C[C@@H]2OCC(=O)N(C(C)C)[C@@H]2C1
InChIInChI=1S/C12H22N2O2/c1-8(2)13-5-10-11(6-13)16-7-12(15)14(10)9(3)4/h8-11H,5-7H2,1-4H3/t10-,11+/m1/s1
InChIKeyPXFBBACRARGBDY-MNOVXSKESA-N
MW226.32 g/mol
LogP0.71
Rot. Bonds2

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

(4aR,7aS)-4,6-di(propan-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56775066) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is (4aR,7aS)-4,6-di(propan-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-4,6-di(propan-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56775066
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name(4aR,7aS)-4,6-di(propan-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCC(C)N1C[C@@H]2OCC(=O)N(C(C)C)[C@@H]2C1
InChIInChI=1S/C12H22N2O2/c1-8(2)13-5-10-11(6-13)16-7-12(15)14(10)9(3)4/h8-11H,5-7H2,1-4H3/t10-,11+/m1/s1
InChIKeyPXFBBACRARGBDY-MNOVXSKESA-N
XLogP0.71
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4,6-di(propan-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aS)-4,6-di(propan-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 56775066) is (4aR,7aS)-4,6-di(propan-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aS)-4,6-di(propan-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aS)-4,6-di(propan-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is CC(C)N1C[C@@H]2OCC(=O)N(C(C)C)[C@@H]2C1.
What is the InChIKey of (4aR,7aS)-4,6-di(propan-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is PXFBBACRARGBDY-MNOVXSKESA-N. The full InChI is InChI=1S/C12H22N2O2/c1-8(2)13-5-10-11(6-13)16-7-12(15)14(10)9(3)4/h8-11H,5-7H2,1-4H3/t10-,11+/m1/s1.
What are the key properties of (4aR,7aS)-4,6-di(propan-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-4,6-di(propan-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 226.32 g/mol, XLogP of 0.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4,6-di(propan-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56775066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).