tert-butyl 2-oxo-1,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridine-5-carboxylate

C11H18N2O4 — CID 71567031

IUPACtert-butyl 2-oxo-1,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2NC(=O)OC2C1
InChIInChI=1S/C11H18N2O4/c1-11(2,3)17-10(15)13-5-4-7-8(6-13)16-9(14)12-7/h7-8H,4-6H2,1-3H3,(H,12,14)
InChIKeyCRAAQXIIUOVFEG-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.10
Rot. Bonds

About tert-butyl 2-oxo-1,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridine-5-carboxylate

tert-butyl 2-oxo-1,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridine-5-carboxylate (PubChem CID 71567031) has the molecular formula C11H18N2O4 and a molecular weight of 242.27 g/mol. Its IUPAC name is tert-butyl 2-oxo-1,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-oxo-1,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridine-5-carboxylate
PubChem CID71567031
Molecular FormulaC11H18N2O4
Molecular Weight242.27 g/mol
Exact Mass242.13
IUPAC Nametert-butyl 2-oxo-1,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2NC(=O)OC2C1
InChIInChI=1S/C11H18N2O4/c1-11(2,3)17-10(15)13-5-4-7-8(6-13)16-9(14)12-7/h7-8H,4-6H2,1-3H3,(H,12,14)
InChIKeyCRAAQXIIUOVFEG-UHFFFAOYSA-N
XLogP1.10
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-oxo-1,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-oxo-1,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 2-oxo-1,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridine-5-carboxylate (CID 71567031) is tert-butyl 2-oxo-1,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-oxo-1,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2-oxo-1,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCC2NC(=O)OC2C1.
What is the InChIKey of tert-butyl 2-oxo-1,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridine-5-carboxylate?
The InChIKey is CRAAQXIIUOVFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4/c1-11(2,3)17-10(15)13-5-4-7-8(6-13)16-9(14)12-7/h7-8H,4-6H2,1-3H3,(H,12,14).
What are the key properties of tert-butyl 2-oxo-1,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridine-5-carboxylate?
tert-butyl 2-oxo-1,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridine-5-carboxylate has a molecular weight of 242.27 g/mol, XLogP of 1.10, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-oxo-1,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridine-5-carboxylate is sourced from PubChem (CID 71567031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).