tert-butyl (8aR)-1,3-dioxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate

C11H16N2O5 — CID 59884574

IUPACtert-butyl (8aR)-1,3-dioxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2C(=O)OC(=O)[C@H]2C1
InChIInChI=1S/C11H16N2O5/c1-11(2,3)18-9(15)12-4-5-13-7(6-12)8(14)17-10(13)16/h7H,4-6H2,1-3H3/t7-/m1/s1
InChIKeyCVUUXSUZZICPSM-SSDOTTSWSA-N
MW256.26 g/mol
LogP0.58
Rot. Bonds

About tert-butyl (8aR)-1,3-dioxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate

tert-butyl (8aR)-1,3-dioxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate (PubChem CID 59884574) has the molecular formula C11H16N2O5 and a molecular weight of 256.26 g/mol. Its IUPAC name is tert-butyl (8aR)-1,3-dioxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (8aR)-1,3-dioxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate
PubChem CID59884574
Molecular FormulaC11H16N2O5
Molecular Weight256.26 g/mol
Exact Mass256.11
IUPAC Nametert-butyl (8aR)-1,3-dioxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2C(=O)OC(=O)[C@H]2C1
InChIInChI=1S/C11H16N2O5/c1-11(2,3)18-9(15)12-4-5-13-7(6-12)8(14)17-10(13)16/h7H,4-6H2,1-3H3/t7-/m1/s1
InChIKeyCVUUXSUZZICPSM-SSDOTTSWSA-N
XLogP0.58
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (8aR)-1,3-dioxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate?
The IUPAC name of tert-butyl (8aR)-1,3-dioxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate (CID 59884574) is tert-butyl (8aR)-1,3-dioxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate.
What is the SMILES notation for tert-butyl (8aR)-1,3-dioxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate?
The canonical SMILES for tert-butyl (8aR)-1,3-dioxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate is CC(C)(C)OC(=O)N1CCN2C(=O)OC(=O)[C@H]2C1.
What is the InChIKey of tert-butyl (8aR)-1,3-dioxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate?
The InChIKey is CVUUXSUZZICPSM-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H16N2O5/c1-11(2,3)18-9(15)12-4-5-13-7(6-12)8(14)17-10(13)16/h7H,4-6H2,1-3H3/t7-/m1/s1.
What are the key properties of tert-butyl (8aR)-1,3-dioxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate?
tert-butyl (8aR)-1,3-dioxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate has a molecular weight of 256.26 g/mol, XLogP of 0.58, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (8aR)-1,3-dioxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate is sourced from PubChem (CID 59884574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).