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

C13H22N2O4 — CID 130004180

IUPACtert-butyl 2,2-dimethyl-6-oxo-4,5,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CNC(=O)CC2OC1(C)C
InChIInChI=1S/C13H22N2O4/c1-12(2,3)19-11(17)15-8-7-14-10(16)6-9(8)18-13(15,4)5/h8-9H,6-7H2,1-5H3,(H,14,16)
InChIKeyQCVWPIGNJIELOY-UHFFFAOYSA-N
MW270.33 g/mol
LogP1.25
Rot. Bonds

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

tert-butyl 2,2-dimethyl-6-oxo-4,5,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate (PubChem CID 130004180) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is tert-butyl 2,2-dimethyl-6-oxo-4,5,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,2-dimethyl-6-oxo-4,5,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate
PubChem CID130004180
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Nametert-butyl 2,2-dimethyl-6-oxo-4,5,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CNC(=O)CC2OC1(C)C
InChIInChI=1S/C13H22N2O4/c1-12(2,3)19-11(17)15-8-7-14-10(16)6-9(8)18-13(15,4)5/h8-9H,6-7H2,1-5H3,(H,14,16)
InChIKeyQCVWPIGNJIELOY-UHFFFAOYSA-N
XLogP1.25
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-dimethyl-6-oxo-4,5,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate?
The IUPAC name of tert-butyl 2,2-dimethyl-6-oxo-4,5,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate (CID 130004180) is tert-butyl 2,2-dimethyl-6-oxo-4,5,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 2,2-dimethyl-6-oxo-4,5,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 2,2-dimethyl-6-oxo-4,5,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate is CC(C)(C)OC(=O)N1C2CNC(=O)CC2OC1(C)C.
What is the InChIKey of tert-butyl 2,2-dimethyl-6-oxo-4,5,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate?
The InChIKey is QCVWPIGNJIELOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-12(2,3)19-11(17)15-8-7-14-10(16)6-9(8)18-13(15,4)5/h8-9H,6-7H2,1-5H3,(H,14,16).
What are the key properties of tert-butyl 2,2-dimethyl-6-oxo-4,5,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate?
tert-butyl 2,2-dimethyl-6-oxo-4,5,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate has a molecular weight of 270.33 g/mol, XLogP of 1.25, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-dimethyl-6-oxo-4,5,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate is sourced from PubChem (CID 130004180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).