2-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-N-methylacetamide

C16H23N3O2 — CID 71970277

IUPAC2-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-N-methylacetamide
SMILESCNC(=O)CN1CC2OCCN(Cc3ccccc3)C2C1
InChIInChI=1S/C16H23N3O2/c1-17-16(20)12-18-10-14-15(11-18)21-8-7-19(14)9-13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3,(H,17,20)
InChIKeyLREYCEYDTLJFFG-UHFFFAOYSA-N
MW289.38 g/mol
LogP0.32
Rot. Bonds4

About 2-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-N-methylacetamide

2-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-N-methylacetamide (PubChem CID 71970277) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-N-methylacetamide
PubChem CID71970277
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name2-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-N-methylacetamide
SMILESCNC(=O)CN1CC2OCCN(Cc3ccccc3)C2C1
InChIInChI=1S/C16H23N3O2/c1-17-16(20)12-18-10-14-15(11-18)21-8-7-19(14)9-13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3,(H,17,20)
InChIKeyLREYCEYDTLJFFG-UHFFFAOYSA-N
XLogP0.32
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-N-methylacetamide?
The IUPAC name of 2-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-N-methylacetamide (CID 71970277) is 2-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-N-methylacetamide.
What is the SMILES notation for 2-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-N-methylacetamide?
The canonical SMILES for 2-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-N-methylacetamide is CNC(=O)CN1CC2OCCN(Cc3ccccc3)C2C1.
What is the InChIKey of 2-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-N-methylacetamide?
The InChIKey is LREYCEYDTLJFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-17-16(20)12-18-10-14-15(11-18)21-8-7-19(14)9-13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3,(H,17,20).
What are the key properties of 2-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-N-methylacetamide?
2-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-N-methylacetamide has a molecular weight of 289.38 g/mol, XLogP of 0.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-N-methylacetamide is sourced from PubChem (CID 71970277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).