tert-butyl 1-oxo-3,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyrazine-5-carboxylate

C11H18N2O4 — CID 66797112

IUPACtert-butyl 1-oxo-3,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyrazine-5-carboxylate
SMILESCC(C)(C)OC(=O)C1CNCC2C(=O)OCN21
InChIInChI=1S/C11H18N2O4/c1-11(2,3)17-10(15)8-5-12-4-7-9(14)16-6-13(7)8/h7-8,12H,4-6H2,1-3H3
InChIKeyDJPGMWCOYBBVTR-UHFFFAOYSA-N
MW242.27 g/mol
LogP-0.52
Rot. Bonds1

About tert-butyl 1-oxo-3,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyrazine-5-carboxylate

tert-butyl 1-oxo-3,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyrazine-5-carboxylate (PubChem CID 66797112) has the molecular formula C11H18N2O4 and a molecular weight of 242.27 g/mol. Its IUPAC name is tert-butyl 1-oxo-3,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-oxo-3,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyrazine-5-carboxylate
PubChem CID66797112
Molecular FormulaC11H18N2O4
Molecular Weight242.27 g/mol
Exact Mass242.13
IUPAC Nametert-butyl 1-oxo-3,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyrazine-5-carboxylate
SMILESCC(C)(C)OC(=O)C1CNCC2C(=O)OCN21
InChIInChI=1S/C11H18N2O4/c1-11(2,3)17-10(15)8-5-12-4-7-9(14)16-6-13(7)8/h7-8,12H,4-6H2,1-3H3
InChIKeyDJPGMWCOYBBVTR-UHFFFAOYSA-N
XLogP-0.52
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-oxo-3,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyrazine-5-carboxylate?
The IUPAC name of tert-butyl 1-oxo-3,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyrazine-5-carboxylate (CID 66797112) is tert-butyl 1-oxo-3,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyrazine-5-carboxylate.
What is the SMILES notation for tert-butyl 1-oxo-3,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyrazine-5-carboxylate?
The canonical SMILES for tert-butyl 1-oxo-3,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyrazine-5-carboxylate is CC(C)(C)OC(=O)C1CNCC2C(=O)OCN21.
What is the InChIKey of tert-butyl 1-oxo-3,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyrazine-5-carboxylate?
The InChIKey is DJPGMWCOYBBVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4/c1-11(2,3)17-10(15)8-5-12-4-7-9(14)16-6-13(7)8/h7-8,12H,4-6H2,1-3H3.
What are the key properties of tert-butyl 1-oxo-3,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyrazine-5-carboxylate?
tert-butyl 1-oxo-3,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyrazine-5-carboxylate has a molecular weight of 242.27 g/mol, XLogP of -0.52, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-oxo-3,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyrazine-5-carboxylate is sourced from PubChem (CID 66797112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).