(8aR)-7-(1-acetylpiperidin-4-yl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one

C13H21N3O3 — CID 77059094

IUPAC(8aR)-7-(1-acetylpiperidin-4-yl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
SMILESCC(=O)N1CCC(N2CCN3C(=O)OC[C@H]3C2)CC1
InChIInChI=1S/C13H21N3O3/c1-10(17)14-4-2-11(3-5-14)15-6-7-16-12(8-15)9-19-13(16)18/h11-12H,2-9H2,1H3/t12-/m1/s1
InChIKeyNEZDVZDWNJUWCX-GFCCVEGCSA-N
MW267.33 g/mol
LogP0.13
Rot. Bonds1

About (8aR)-7-(1-acetylpiperidin-4-yl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one

(8aR)-7-(1-acetylpiperidin-4-yl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one (PubChem CID 77059094) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is (8aR)-7-(1-acetylpiperidin-4-yl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one.

Molecular Properties

Compound Name(8aR)-7-(1-acetylpiperidin-4-yl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
PubChem CID77059094
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name(8aR)-7-(1-acetylpiperidin-4-yl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
SMILESCC(=O)N1CCC(N2CCN3C(=O)OC[C@H]3C2)CC1
InChIInChI=1S/C13H21N3O3/c1-10(17)14-4-2-11(3-5-14)15-6-7-16-12(8-15)9-19-13(16)18/h11-12H,2-9H2,1H3/t12-/m1/s1
InChIKeyNEZDVZDWNJUWCX-GFCCVEGCSA-N
XLogP0.13
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (8aR)-7-(1-acetylpiperidin-4-yl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The IUPAC name of (8aR)-7-(1-acetylpiperidin-4-yl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one (CID 77059094) is (8aR)-7-(1-acetylpiperidin-4-yl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one.
What is the SMILES notation for (8aR)-7-(1-acetylpiperidin-4-yl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The canonical SMILES for (8aR)-7-(1-acetylpiperidin-4-yl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one is CC(=O)N1CCC(N2CCN3C(=O)OC[C@H]3C2)CC1.
What is the InChIKey of (8aR)-7-(1-acetylpiperidin-4-yl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The InChIKey is NEZDVZDWNJUWCX-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-10(17)14-4-2-11(3-5-14)15-6-7-16-12(8-15)9-19-13(16)18/h11-12H,2-9H2,1H3/t12-/m1/s1.
What are the key properties of (8aR)-7-(1-acetylpiperidin-4-yl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
(8aR)-7-(1-acetylpiperidin-4-yl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one has a molecular weight of 267.33 g/mol, XLogP of 0.13, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-7-(1-acetylpiperidin-4-yl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one is sourced from PubChem (CID 77059094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).