1-O-tert-butyl 2-O-methyl (2S,3R)-3-methyl-3,6-dihydro-2H-pyridine-1,2-dicarboxylate

C13H21NO4 — CID 10682443

IUPAC1-O-tert-butyl 2-O-methyl (2S,3R)-3-methyl-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H](C)C=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO4/c1-9-7-6-8-14(10(9)11(15)17-5)12(16)18-13(2,3)4/h6-7,9-10H,8H2,1-5H3/t9-,10+/m1/s1
InChIKeyXSDOMQMDQSITOQ-ZJUUUORDSA-N
MW255.31 g/mol
LogP1.97
Rot. Bonds1

About 1-O-tert-butyl 2-O-methyl (2S,3R)-3-methyl-3,6-dihydro-2H-pyridine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,3R)-3-methyl-3,6-dihydro-2H-pyridine-1,2-dicarboxylate (PubChem CID 10682443) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,3R)-3-methyl-3,6-dihydro-2H-pyridine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,3R)-3-methyl-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
PubChem CID10682443
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,3R)-3-methyl-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H](C)C=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO4/c1-9-7-6-8-14(10(9)11(15)17-5)12(16)18-13(2,3)4/h6-7,9-10H,8H2,1-5H3/t9-,10+/m1/s1
InChIKeyXSDOMQMDQSITOQ-ZJUUUORDSA-N
XLogP1.97
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,3R)-3-methyl-3,6-dihydro-2H-pyridine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,3R)-3-methyl-3,6-dihydro-2H-pyridine-1,2-dicarboxylate (CID 10682443) is 1-O-tert-butyl 2-O-methyl (2S,3R)-3-methyl-3,6-dihydro-2H-pyridine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,3R)-3-methyl-3,6-dihydro-2H-pyridine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,3R)-3-methyl-3,6-dihydro-2H-pyridine-1,2-dicarboxylate is COC(=O)[C@@H]1[C@H](C)C=CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,3R)-3-methyl-3,6-dihydro-2H-pyridine-1,2-dicarboxylate?
The InChIKey is XSDOMQMDQSITOQ-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H21NO4/c1-9-7-6-8-14(10(9)11(15)17-5)12(16)18-13(2,3)4/h6-7,9-10H,8H2,1-5H3/t9-,10+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,3R)-3-methyl-3,6-dihydro-2H-pyridine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,3R)-3-methyl-3,6-dihydro-2H-pyridine-1,2-dicarboxylate has a molecular weight of 255.31 g/mol, XLogP of 1.97, 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 (2S,3R)-3-methyl-3,6-dihydro-2H-pyridine-1,2-dicarboxylate is sourced from PubChem (CID 10682443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).