2-O-tert-butyl 1-O-methyl (2S)-3,4-dihydro-2H-pyridine-1,2-dicarboxylate

C12H19NO4 — CID 10728808

IUPAC2-O-tert-butyl 1-O-methyl (2S)-3,4-dihydro-2H-pyridine-1,2-dicarboxylate
SMILESCOC(=O)N1C=CCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C12H19NO4/c1-12(2,3)17-10(14)9-7-5-6-8-13(9)11(15)16-4/h6,8-9H,5,7H2,1-4H3/t9-/m0/s1
InChIKeyOFBLGERBWJDMML-VIFPVBQESA-N
MW241.29 g/mol
LogP2.07
Rot. Bonds1

About 2-O-tert-butyl 1-O-methyl (2S)-3,4-dihydro-2H-pyridine-1,2-dicarboxylate

2-O-tert-butyl 1-O-methyl (2S)-3,4-dihydro-2H-pyridine-1,2-dicarboxylate (PubChem CID 10728808) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 2-O-tert-butyl 1-O-methyl (2S)-3,4-dihydro-2H-pyridine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 1-O-methyl (2S)-3,4-dihydro-2H-pyridine-1,2-dicarboxylate
PubChem CID10728808
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name2-O-tert-butyl 1-O-methyl (2S)-3,4-dihydro-2H-pyridine-1,2-dicarboxylate
SMILESCOC(=O)N1C=CCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C12H19NO4/c1-12(2,3)17-10(14)9-7-5-6-8-13(9)11(15)16-4/h6,8-9H,5,7H2,1-4H3/t9-/m0/s1
InChIKeyOFBLGERBWJDMML-VIFPVBQESA-N
XLogP2.07
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 1-O-methyl (2S)-3,4-dihydro-2H-pyridine-1,2-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 1-O-methyl (2S)-3,4-dihydro-2H-pyridine-1,2-dicarboxylate (CID 10728808) is 2-O-tert-butyl 1-O-methyl (2S)-3,4-dihydro-2H-pyridine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 1-O-methyl (2S)-3,4-dihydro-2H-pyridine-1,2-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 1-O-methyl (2S)-3,4-dihydro-2H-pyridine-1,2-dicarboxylate is COC(=O)N1C=CCC[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-tert-butyl 1-O-methyl (2S)-3,4-dihydro-2H-pyridine-1,2-dicarboxylate?
The InChIKey is OFBLGERBWJDMML-VIFPVBQESA-N. The full InChI is InChI=1S/C12H19NO4/c1-12(2,3)17-10(14)9-7-5-6-8-13(9)11(15)16-4/h6,8-9H,5,7H2,1-4H3/t9-/m0/s1.
What are the key properties of 2-O-tert-butyl 1-O-methyl (2S)-3,4-dihydro-2H-pyridine-1,2-dicarboxylate?
2-O-tert-butyl 1-O-methyl (2S)-3,4-dihydro-2H-pyridine-1,2-dicarboxylate has a molecular weight of 241.29 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 1-O-methyl (2S)-3,4-dihydro-2H-pyridine-1,2-dicarboxylate is sourced from PubChem (CID 10728808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).