ditert-butyl 3,4-dihydropyridine-2,5-dicarboxylate

C15H23NO4 — CID 162716775

IUPACditert-butyl 3,4-dihydropyridine-2,5-dicarboxylate
SMILESCC(C)(C)OC(=O)C1=CN=C(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H23NO4/c1-14(2,3)19-12(17)10-7-8-11(16-9-10)13(18)20-15(4,5)6/h9H,7-8H2,1-6H3
InChIKeyFIZPUEGQHYCHQW-UHFFFAOYSA-N
MW281.35 g/mol
LogP2.79
Rot. Bonds2

About ditert-butyl 3,4-dihydropyridine-2,5-dicarboxylate

ditert-butyl 3,4-dihydropyridine-2,5-dicarboxylate (PubChem CID 162716775) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is ditert-butyl 3,4-dihydropyridine-2,5-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 3,4-dihydropyridine-2,5-dicarboxylate
PubChem CID162716775
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Nameditert-butyl 3,4-dihydropyridine-2,5-dicarboxylate
SMILESCC(C)(C)OC(=O)C1=CN=C(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H23NO4/c1-14(2,3)19-12(17)10-7-8-11(16-9-10)13(18)20-15(4,5)6/h9H,7-8H2,1-6H3
InChIKeyFIZPUEGQHYCHQW-UHFFFAOYSA-N
XLogP2.79
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 3,4-dihydropyridine-2,5-dicarboxylate?
The IUPAC name of ditert-butyl 3,4-dihydropyridine-2,5-dicarboxylate (CID 162716775) is ditert-butyl 3,4-dihydropyridine-2,5-dicarboxylate.
What is the SMILES notation for ditert-butyl 3,4-dihydropyridine-2,5-dicarboxylate?
The canonical SMILES for ditert-butyl 3,4-dihydropyridine-2,5-dicarboxylate is CC(C)(C)OC(=O)C1=CN=C(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of ditert-butyl 3,4-dihydropyridine-2,5-dicarboxylate?
The InChIKey is FIZPUEGQHYCHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-14(2,3)19-12(17)10-7-8-11(16-9-10)13(18)20-15(4,5)6/h9H,7-8H2,1-6H3.
What are the key properties of ditert-butyl 3,4-dihydropyridine-2,5-dicarboxylate?
ditert-butyl 3,4-dihydropyridine-2,5-dicarboxylate has a molecular weight of 281.35 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 3,4-dihydropyridine-2,5-dicarboxylate is sourced from PubChem (CID 162716775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).