2-[(4aR,7aS)-6-(1-acetylpiperidin-4-yl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide

C15H24N4O4 — CID 56775381

IUPAC2-[(4aR,7aS)-6-(1-acetylpiperidin-4-yl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide
SMILESCC(=O)N1CCC(N2C[C@@H]3OCC(=O)N(CC(N)=O)[C@@H]3C2)CC1
InChIInChI=1S/C15H24N4O4/c1-10(20)17-4-2-11(3-5-17)18-6-12-13(7-18)23-9-15(22)19(12)8-14(16)21/h11-13H,2-9H2,1H3,(H2,16,21)/t12-,13+/m1/s1
InChIKeyWHFHEGLPXQVTSG-OLZOCXBDSA-N
MW324.38 g/mol
LogP-1.61
Rot. Bonds3

About 2-[(4aR,7aS)-6-(1-acetylpiperidin-4-yl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide

2-[(4aR,7aS)-6-(1-acetylpiperidin-4-yl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide (PubChem CID 56775381) has the molecular formula C15H24N4O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is 2-[(4aR,7aS)-6-(1-acetylpiperidin-4-yl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide.

Molecular Properties

Compound Name2-[(4aR,7aS)-6-(1-acetylpiperidin-4-yl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide
PubChem CID56775381
Molecular FormulaC15H24N4O4
Molecular Weight324.38 g/mol
Exact Mass324.18
IUPAC Name2-[(4aR,7aS)-6-(1-acetylpiperidin-4-yl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide
SMILESCC(=O)N1CCC(N2C[C@@H]3OCC(=O)N(CC(N)=O)[C@@H]3C2)CC1
InChIInChI=1S/C15H24N4O4/c1-10(20)17-4-2-11(3-5-17)18-6-12-13(7-18)23-9-15(22)19(12)8-14(16)21/h11-13H,2-9H2,1H3,(H2,16,21)/t12-,13+/m1/s1
InChIKeyWHFHEGLPXQVTSG-OLZOCXBDSA-N
XLogP-1.61
TPSA96.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 5-1.61
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-(1-acetylpiperidin-4-yl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide?
The IUPAC name of 2-[(4aR,7aS)-6-(1-acetylpiperidin-4-yl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide (CID 56775381) is 2-[(4aR,7aS)-6-(1-acetylpiperidin-4-yl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide.
What is the SMILES notation for 2-[(4aR,7aS)-6-(1-acetylpiperidin-4-yl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide?
The canonical SMILES for 2-[(4aR,7aS)-6-(1-acetylpiperidin-4-yl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide is CC(=O)N1CCC(N2C[C@@H]3OCC(=O)N(CC(N)=O)[C@@H]3C2)CC1.
What is the InChIKey of 2-[(4aR,7aS)-6-(1-acetylpiperidin-4-yl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide?
The InChIKey is WHFHEGLPXQVTSG-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H24N4O4/c1-10(20)17-4-2-11(3-5-17)18-6-12-13(7-18)23-9-15(22)19(12)8-14(16)21/h11-13H,2-9H2,1H3,(H2,16,21)/t12-,13+/m1/s1.
What are the key properties of 2-[(4aR,7aS)-6-(1-acetylpiperidin-4-yl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide?
2-[(4aR,7aS)-6-(1-acetylpiperidin-4-yl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide has a molecular weight of 324.38 g/mol, XLogP of -1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,7aS)-6-(1-acetylpiperidin-4-yl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide is sourced from PubChem (CID 56775381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).