1'-(3-methylbut-2-enyl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one

C13H20N4O2 — CID 165419554

IUPAC1'-(3-methylbut-2-enyl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one
SMILESCC(C)=CCN1CCC2(C1)Cn1c(n[nH]c1=O)CO2
InChIInChI=1S/C13H20N4O2/c1-10(2)3-5-16-6-4-13(8-16)9-17-11(7-19-13)14-15-12(17)18/h3H,4-9H2,1-2H3,(H,15,18)
InChIKeyOSZIBWSVWRVACU-UHFFFAOYSA-N
MW264.33 g/mol
LogP0.51
Rot. Bonds2

About 1'-(3-methylbut-2-enyl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one

1'-(3-methylbut-2-enyl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one (PubChem CID 165419554) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is 1'-(3-methylbut-2-enyl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one.

Molecular Properties

Compound Name1'-(3-methylbut-2-enyl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one
PubChem CID165419554
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Name1'-(3-methylbut-2-enyl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one
SMILESCC(C)=CCN1CCC2(C1)Cn1c(n[nH]c1=O)CO2
InChIInChI=1S/C13H20N4O2/c1-10(2)3-5-16-6-4-13(8-16)9-17-11(7-19-13)14-15-12(17)18/h3H,4-9H2,1-2H3,(H,15,18)
InChIKeyOSZIBWSVWRVACU-UHFFFAOYSA-N
XLogP0.51
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1'-(3-methylbut-2-enyl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one with MolForge

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Related Compounds

CID 165418303
CID 165418303
CID 165418980
CID 165418980
CID 165422952
CID 165422952
CID 166598245
CID 166598245
CID 166598368
CID 166598368
CID 166598379
CID 166598379

Frequently Asked Questions

What is the IUPAC name of 1'-(3-methylbut-2-enyl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one?
The IUPAC name of 1'-(3-methylbut-2-enyl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one (CID 165419554) is 1'-(3-methylbut-2-enyl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one.
What is the SMILES notation for 1'-(3-methylbut-2-enyl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one?
The canonical SMILES for 1'-(3-methylbut-2-enyl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one is CC(C)=CCN1CCC2(C1)Cn1c(n[nH]c1=O)CO2.
What is the InChIKey of 1'-(3-methylbut-2-enyl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one?
The InChIKey is OSZIBWSVWRVACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-10(2)3-5-16-6-4-13(8-16)9-17-11(7-19-13)14-15-12(17)18/h3H,4-9H2,1-2H3,(H,15,18).
What are the key properties of 1'-(3-methylbut-2-enyl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one?
1'-(3-methylbut-2-enyl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one has a molecular weight of 264.33 g/mol, XLogP of 0.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(3-methylbut-2-enyl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one is sourced from PubChem (CID 165419554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).