7-(2-chloro-2-fluoroacetyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one

C8H10ClFN2O3 — CID 166427840

IUPAC7-(2-chloro-2-fluoroacetyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
SMILESO=C(C(F)Cl)N1CCN2C(=O)OCC2C1
InChIInChI=1S/C8H10ClFN2O3/c9-6(10)7(13)11-1-2-12-5(3-11)4-15-8(12)14/h5-6H,1-4H2
InChIKeyBFYZRKXOUBHYEI-UHFFFAOYSA-N
MW236.63 g/mol
LogP0.18
Rot. Bonds1

About 7-(2-chloro-2-fluoroacetyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one

7-(2-chloro-2-fluoroacetyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one (PubChem CID 166427840) has the molecular formula C8H10ClFN2O3 and a molecular weight of 236.63 g/mol. Its IUPAC name is 7-(2-chloro-2-fluoroacetyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one.

Molecular Properties

Compound Name7-(2-chloro-2-fluoroacetyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
PubChem CID166427840
Molecular FormulaC8H10ClFN2O3
Molecular Weight236.63 g/mol
Exact Mass236.04
IUPAC Name7-(2-chloro-2-fluoroacetyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
SMILESO=C(C(F)Cl)N1CCN2C(=O)OCC2C1
InChIInChI=1S/C8H10ClFN2O3/c9-6(10)7(13)11-1-2-12-5(3-11)4-15-8(12)14/h5-6H,1-4H2
InChIKeyBFYZRKXOUBHYEI-UHFFFAOYSA-N
XLogP0.18
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.63
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(2-chloro-2-fluoroacetyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The IUPAC name of 7-(2-chloro-2-fluoroacetyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one (CID 166427840) is 7-(2-chloro-2-fluoroacetyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one.
What is the SMILES notation for 7-(2-chloro-2-fluoroacetyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The canonical SMILES for 7-(2-chloro-2-fluoroacetyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one is O=C(C(F)Cl)N1CCN2C(=O)OCC2C1.
What is the InChIKey of 7-(2-chloro-2-fluoroacetyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The InChIKey is BFYZRKXOUBHYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClFN2O3/c9-6(10)7(13)11-1-2-12-5(3-11)4-15-8(12)14/h5-6H,1-4H2.
What are the key properties of 7-(2-chloro-2-fluoroacetyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
7-(2-chloro-2-fluoroacetyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one has a molecular weight of 236.63 g/mol, XLogP of 0.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloro-2-fluoroacetyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one is sourced from PubChem (CID 166427840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).