2-(4-hydroxy-2-methylidenebutanoyl)-1,3,4,8,9,9a-hexahydropyrazino[1,2-c][1,3]oxazin-6-one

C12H18N2O4 — CID 167851228

IUPAC2-(4-hydroxy-2-methylidenebutanoyl)-1,3,4,8,9,9a-hexahydropyrazino[1,2-c][1,3]oxazin-6-one
SMILESC=C(CCO)C(=O)N1CCN2C(=O)OCCC2C1
InChIInChI=1S/C12H18N2O4/c1-9(2-6-15)11(16)13-4-5-14-10(8-13)3-7-18-12(14)17/h10,15H,1-8H2
InChIKeyROVULFXHKIHMLT-UHFFFAOYSA-N
MW254.29 g/mol
LogP-0.02
Rot. Bonds3

About 2-(4-hydroxy-2-methylidenebutanoyl)-1,3,4,8,9,9a-hexahydropyrazino[1,2-c][1,3]oxazin-6-one

2-(4-hydroxy-2-methylidenebutanoyl)-1,3,4,8,9,9a-hexahydropyrazino[1,2-c][1,3]oxazin-6-one (PubChem CID 167851228) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-(4-hydroxy-2-methylidenebutanoyl)-1,3,4,8,9,9a-hexahydropyrazino[1,2-c][1,3]oxazin-6-one.

Molecular Properties

Compound Name2-(4-hydroxy-2-methylidenebutanoyl)-1,3,4,8,9,9a-hexahydropyrazino[1,2-c][1,3]oxazin-6-one
PubChem CID167851228
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name2-(4-hydroxy-2-methylidenebutanoyl)-1,3,4,8,9,9a-hexahydropyrazino[1,2-c][1,3]oxazin-6-one
SMILESC=C(CCO)C(=O)N1CCN2C(=O)OCCC2C1
InChIInChI=1S/C12H18N2O4/c1-9(2-6-15)11(16)13-4-5-14-10(8-13)3-7-18-12(14)17/h10,15H,1-8H2
InChIKeyROVULFXHKIHMLT-UHFFFAOYSA-N
XLogP-0.02
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-2-methylidenebutanoyl)-1,3,4,8,9,9a-hexahydropyrazino[1,2-c][1,3]oxazin-6-one?
The IUPAC name of 2-(4-hydroxy-2-methylidenebutanoyl)-1,3,4,8,9,9a-hexahydropyrazino[1,2-c][1,3]oxazin-6-one (CID 167851228) is 2-(4-hydroxy-2-methylidenebutanoyl)-1,3,4,8,9,9a-hexahydropyrazino[1,2-c][1,3]oxazin-6-one.
What is the SMILES notation for 2-(4-hydroxy-2-methylidenebutanoyl)-1,3,4,8,9,9a-hexahydropyrazino[1,2-c][1,3]oxazin-6-one?
The canonical SMILES for 2-(4-hydroxy-2-methylidenebutanoyl)-1,3,4,8,9,9a-hexahydropyrazino[1,2-c][1,3]oxazin-6-one is C=C(CCO)C(=O)N1CCN2C(=O)OCCC2C1.
What is the InChIKey of 2-(4-hydroxy-2-methylidenebutanoyl)-1,3,4,8,9,9a-hexahydropyrazino[1,2-c][1,3]oxazin-6-one?
The InChIKey is ROVULFXHKIHMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-9(2-6-15)11(16)13-4-5-14-10(8-13)3-7-18-12(14)17/h10,15H,1-8H2.
What are the key properties of 2-(4-hydroxy-2-methylidenebutanoyl)-1,3,4,8,9,9a-hexahydropyrazino[1,2-c][1,3]oxazin-6-one?
2-(4-hydroxy-2-methylidenebutanoyl)-1,3,4,8,9,9a-hexahydropyrazino[1,2-c][1,3]oxazin-6-one has a molecular weight of 254.29 g/mol, XLogP of -0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-2-methylidenebutanoyl)-1,3,4,8,9,9a-hexahydropyrazino[1,2-c][1,3]oxazin-6-one is sourced from PubChem (CID 167851228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).