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

C14H25N3O3 — CID 127021143

IUPAC2-[(4aR,7aS)-6-(oxolan-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide
SMILESCNC(=O)CN1CCO[C@H]2CN(CC3CCOC3)C[C@H]21
InChIInChI=1S/C14H25N3O3/c1-15-14(18)9-17-3-5-20-13-8-16(7-12(13)17)6-11-2-4-19-10-11/h11-13H,2-10H2,1H3,(H,15,18)/t11?,12-,13+/m1/s1
InChIKeyFRAQXHHELRLOST-HDYSRYHKSA-N
MW283.37 g/mol
LogP-0.85
Rot. Bonds4

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

2-[(4aR,7aS)-6-(oxolan-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide (PubChem CID 127021143) has the molecular formula C14H25N3O3 and a molecular weight of 283.37 g/mol. Its IUPAC name is 2-[(4aR,7aS)-6-(oxolan-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(4aR,7aS)-6-(oxolan-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide
PubChem CID127021143
Molecular FormulaC14H25N3O3
Molecular Weight283.37 g/mol
Exact Mass283.19
IUPAC Name2-[(4aR,7aS)-6-(oxolan-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide
SMILESCNC(=O)CN1CCO[C@H]2CN(CC3CCOC3)C[C@H]21
InChIInChI=1S/C14H25N3O3/c1-15-14(18)9-17-3-5-20-13-8-16(7-12(13)17)6-11-2-4-19-10-11/h11-13H,2-10H2,1H3,(H,15,18)/t11?,12-,13+/m1/s1
InChIKeyFRAQXHHELRLOST-HDYSRYHKSA-N
XLogP-0.85
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 5-0.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,7aS)-6-(oxolan-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide?
The IUPAC name of 2-[(4aR,7aS)-6-(oxolan-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide (CID 127021143) is 2-[(4aR,7aS)-6-(oxolan-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide.
What is the SMILES notation for 2-[(4aR,7aS)-6-(oxolan-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide?
The canonical SMILES for 2-[(4aR,7aS)-6-(oxolan-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide is CNC(=O)CN1CCO[C@H]2CN(CC3CCOC3)C[C@H]21.
What is the InChIKey of 2-[(4aR,7aS)-6-(oxolan-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide?
The InChIKey is FRAQXHHELRLOST-HDYSRYHKSA-N. The full InChI is InChI=1S/C14H25N3O3/c1-15-14(18)9-17-3-5-20-13-8-16(7-12(13)17)6-11-2-4-19-10-11/h11-13H,2-10H2,1H3,(H,15,18)/t11?,12-,13+/m1/s1.
What are the key properties of 2-[(4aR,7aS)-6-(oxolan-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide?
2-[(4aR,7aS)-6-(oxolan-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide has a molecular weight of 283.37 g/mol, XLogP of -0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,7aS)-6-(oxolan-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide is sourced from PubChem (CID 127021143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).