1-O-tert-butyl 2-O-methyl 2H-pyridine-1,2-dicarboxylate

C12H17NO4 — CID 141172463

IUPAC1-O-tert-butyl 2-O-methyl 2H-pyridine-1,2-dicarboxylate
SMILESCOC(=O)C1C=CC=CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H17NO4/c1-12(2,3)17-11(15)13-8-6-5-7-9(13)10(14)16-4/h5-9H,1-4H3
InChIKeyOBQMMQIVEQZSGQ-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.85
Rot. Bonds1

About 1-O-tert-butyl 2-O-methyl 2H-pyridine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 2H-pyridine-1,2-dicarboxylate (PubChem CID 141172463) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 2H-pyridine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 2H-pyridine-1,2-dicarboxylate
PubChem CID141172463
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name1-O-tert-butyl 2-O-methyl 2H-pyridine-1,2-dicarboxylate
SMILESCOC(=O)C1C=CC=CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H17NO4/c1-12(2,3)17-11(15)13-8-6-5-7-9(13)10(14)16-4/h5-9H,1-4H3
InChIKeyOBQMMQIVEQZSGQ-UHFFFAOYSA-N
XLogP1.85
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 2H-pyridine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 2H-pyridine-1,2-dicarboxylate (CID 141172463) is 1-O-tert-butyl 2-O-methyl 2H-pyridine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 2H-pyridine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 2H-pyridine-1,2-dicarboxylate is COC(=O)C1C=CC=CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 2H-pyridine-1,2-dicarboxylate?
The InChIKey is OBQMMQIVEQZSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-12(2,3)17-11(15)13-8-6-5-7-9(13)10(14)16-4/h5-9H,1-4H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 2H-pyridine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 2H-pyridine-1,2-dicarboxylate has a molecular weight of 239.27 g/mol, XLogP of 1.85, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl 2H-pyridine-1,2-dicarboxylate is sourced from PubChem (CID 141172463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).