(8aS)-7-tert-butyl-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;ethane

C14H30N2O2 — CID 145219649

IUPAC(8aS)-7-tert-butyl-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;ethane
SMILESCC.CC.CC(C)(C)N1CCN2C(=O)OC[C@@H]2C1
InChIInChI=1S/C10H18N2O2.2C2H6/c1-10(2,3)11-4-5-12-8(6-11)7-14-9(12)13;2*1-2/h8H,4-7H2,1-3H3;2*1-2H3/t8-;;/m0../s1
InChIKeyILFXUYSFEFCOQH-JZGIKJSDSA-N
MW258.41 g/mol
LogP2.97
Rot. Bonds

About (8aS)-7-tert-butyl-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;ethane

(8aS)-7-tert-butyl-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;ethane (PubChem CID 145219649) has the molecular formula C14H30N2O2 and a molecular weight of 258.41 g/mol. Its IUPAC name is (8aS)-7-tert-butyl-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;ethane.

Molecular Properties

Compound Name(8aS)-7-tert-butyl-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;ethane
PubChem CID145219649
Molecular FormulaC14H30N2O2
Molecular Weight258.41 g/mol
Exact Mass258.23
IUPAC Name(8aS)-7-tert-butyl-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;ethane
SMILESCC.CC.CC(C)(C)N1CCN2C(=O)OC[C@@H]2C1
InChIInChI=1S/C10H18N2O2.2C2H6/c1-10(2,3)11-4-5-12-8(6-11)7-14-9(12)13;2*1-2/h8H,4-7H2,1-3H3;2*1-2H3/t8-;;/m0../s1
InChIKeyILFXUYSFEFCOQH-JZGIKJSDSA-N
XLogP2.97
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (8aS)-7-tert-butyl-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;ethane?
The IUPAC name of (8aS)-7-tert-butyl-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;ethane (CID 145219649) is (8aS)-7-tert-butyl-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;ethane.
What is the SMILES notation for (8aS)-7-tert-butyl-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;ethane?
The canonical SMILES for (8aS)-7-tert-butyl-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;ethane is CC.CC.CC(C)(C)N1CCN2C(=O)OC[C@@H]2C1.
What is the InChIKey of (8aS)-7-tert-butyl-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;ethane?
The InChIKey is ILFXUYSFEFCOQH-JZGIKJSDSA-N. The full InChI is InChI=1S/C10H18N2O2.2C2H6/c1-10(2,3)11-4-5-12-8(6-11)7-14-9(12)13;2*1-2/h8H,4-7H2,1-3H3;2*1-2H3/t8-;;/m0../s1.
What are the key properties of (8aS)-7-tert-butyl-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;ethane?
(8aS)-7-tert-butyl-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;ethane has a molecular weight of 258.41 g/mol, XLogP of 2.97, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-7-tert-butyl-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;ethane is sourced from PubChem (CID 145219649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).