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

C12H21N3O4 — CID 125229213

IUPAC2-[(4aS,7aS)-6-(2-methoxyacetyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide
SMILESCNC(=O)CN1CCO[C@H]2CN(C(=O)COC)C[C@@H]21
InChIInChI=1S/C12H21N3O4/c1-13-11(16)7-14-3-4-19-10-6-15(5-9(10)14)12(17)8-18-2/h9-10H,3-8H2,1-2H3,(H,13,16)/t9-,10-/m0/s1
InChIKeyLKJCDBDPEMPUGE-UWVGGRQHSA-N
MW271.32 g/mol
LogP-1.71
Rot. Bonds4

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

2-[(4aS,7aS)-6-(2-methoxyacetyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide (PubChem CID 125229213) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is 2-[(4aS,7aS)-6-(2-methoxyacetyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(4aS,7aS)-6-(2-methoxyacetyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide
PubChem CID125229213
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Name2-[(4aS,7aS)-6-(2-methoxyacetyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide
SMILESCNC(=O)CN1CCO[C@H]2CN(C(=O)COC)C[C@@H]21
InChIInChI=1S/C12H21N3O4/c1-13-11(16)7-14-3-4-19-10-6-15(5-9(10)14)12(17)8-18-2/h9-10H,3-8H2,1-2H3,(H,13,16)/t9-,10-/m0/s1
InChIKeyLKJCDBDPEMPUGE-UWVGGRQHSA-N
XLogP-1.71
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 5-1.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4aS,7aS)-6-(2-methoxyacetyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide?
The IUPAC name of 2-[(4aS,7aS)-6-(2-methoxyacetyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide (CID 125229213) is 2-[(4aS,7aS)-6-(2-methoxyacetyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide.
What is the SMILES notation for 2-[(4aS,7aS)-6-(2-methoxyacetyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide?
The canonical SMILES for 2-[(4aS,7aS)-6-(2-methoxyacetyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide is CNC(=O)CN1CCO[C@H]2CN(C(=O)COC)C[C@@H]21.
What is the InChIKey of 2-[(4aS,7aS)-6-(2-methoxyacetyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide?
The InChIKey is LKJCDBDPEMPUGE-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H21N3O4/c1-13-11(16)7-14-3-4-19-10-6-15(5-9(10)14)12(17)8-18-2/h9-10H,3-8H2,1-2H3,(H,13,16)/t9-,10-/m0/s1.
What are the key properties of 2-[(4aS,7aS)-6-(2-methoxyacetyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide?
2-[(4aS,7aS)-6-(2-methoxyacetyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide has a molecular weight of 271.32 g/mol, XLogP of -1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS,7aS)-6-(2-methoxyacetyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide is sourced from PubChem (CID 125229213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).