[(4aR,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-ethoxy-1,3-oxazol-4-yl)methanone

C13H19N3O4 — CID 154807800

IUPAC[(4aR,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-ethoxy-1,3-oxazol-4-yl)methanone
SMILESCCOc1nc(C(=O)N2C[C@@H]3OCCN(C)[C@@H]3C2)co1
InChIInChI=1S/C13H19N3O4/c1-3-18-13-14-9(8-20-13)12(17)16-6-10-11(7-16)19-5-4-15(10)2/h8,10-11H,3-7H2,1-2H3/t10-,11+/m1/s1
InChIKeyNZWUGWTVEKDJBR-MNOVXSKESA-N
MW281.31 g/mol
LogP0.23
Rot. Bonds3

About [(4aR,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-ethoxy-1,3-oxazol-4-yl)methanone

[(4aR,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-ethoxy-1,3-oxazol-4-yl)methanone (PubChem CID 154807800) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is [(4aR,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-ethoxy-1,3-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[(4aR,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-ethoxy-1,3-oxazol-4-yl)methanone
PubChem CID154807800
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name[(4aR,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-ethoxy-1,3-oxazol-4-yl)methanone
SMILESCCOc1nc(C(=O)N2C[C@@H]3OCCN(C)[C@@H]3C2)co1
InChIInChI=1S/C13H19N3O4/c1-3-18-13-14-9(8-20-13)12(17)16-6-10-11(7-16)19-5-4-15(10)2/h8,10-11H,3-7H2,1-2H3/t10-,11+/m1/s1
InChIKeyNZWUGWTVEKDJBR-MNOVXSKESA-N
XLogP0.23
TPSA68.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(4aR,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-ethoxy-1,3-oxazol-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-ethoxy-1,3-oxazol-4-yl)methanone?
The IUPAC name of [(4aR,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-ethoxy-1,3-oxazol-4-yl)methanone (CID 154807800) is [(4aR,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-ethoxy-1,3-oxazol-4-yl)methanone.
What is the SMILES notation for [(4aR,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-ethoxy-1,3-oxazol-4-yl)methanone?
The canonical SMILES for [(4aR,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-ethoxy-1,3-oxazol-4-yl)methanone is CCOc1nc(C(=O)N2C[C@@H]3OCCN(C)[C@@H]3C2)co1.
What is the InChIKey of [(4aR,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-ethoxy-1,3-oxazol-4-yl)methanone?
The InChIKey is NZWUGWTVEKDJBR-MNOVXSKESA-N. The full InChI is InChI=1S/C13H19N3O4/c1-3-18-13-14-9(8-20-13)12(17)16-6-10-11(7-16)19-5-4-15(10)2/h8,10-11H,3-7H2,1-2H3/t10-,11+/m1/s1.
What are the key properties of [(4aR,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-ethoxy-1,3-oxazol-4-yl)methanone?
[(4aR,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-ethoxy-1,3-oxazol-4-yl)methanone has a molecular weight of 281.31 g/mol, XLogP of 0.23, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-ethoxy-1,3-oxazol-4-yl)methanone is sourced from PubChem (CID 154807800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).