ditert-butyl 4H-pyridin-1-ium-1,1-dicarboxylate

C15H24NO4+ — CID 70031603

IUPACditert-butyl 4H-pyridin-1-ium-1,1-dicarboxylate
SMILESCC(C)(C)OC(=O)[N+]1(C(=O)OC(C)(C)C)C=CCC=C1
InChIInChI=1S/C15H24NO4/c1-14(2,3)19-12(17)16(10-8-7-9-11-16)13(18)20-15(4,5)6/h8-11H,7H2,1-6H3/q+1
InChIKeyZZZOQMHATRTUSW-UHFFFAOYSA-N
MW282.36 g/mol
LogP4.10
Rot. Bonds

About ditert-butyl 4H-pyridin-1-ium-1,1-dicarboxylate

ditert-butyl 4H-pyridin-1-ium-1,1-dicarboxylate (PubChem CID 70031603) has the molecular formula C15H24NO4+ and a molecular weight of 282.36 g/mol. Its IUPAC name is ditert-butyl 4H-pyridin-1-ium-1,1-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 4H-pyridin-1-ium-1,1-dicarboxylate
PubChem CID70031603
Molecular FormulaC15H24NO4+
Molecular Weight282.36 g/mol
Exact Mass282.17
IUPAC Nameditert-butyl 4H-pyridin-1-ium-1,1-dicarboxylate
SMILESCC(C)(C)OC(=O)[N+]1(C(=O)OC(C)(C)C)C=CCC=C1
InChIInChI=1S/C15H24NO4/c1-14(2,3)19-12(17)16(10-8-7-9-11-16)13(18)20-15(4,5)6/h8-11H,7H2,1-6H3/q+1
InChIKeyZZZOQMHATRTUSW-UHFFFAOYSA-N
XLogP4.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze ditert-butyl 4H-pyridin-1-ium-1,1-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 4H-pyridin-1-ium-1,1-dicarboxylate?
The IUPAC name of ditert-butyl 4H-pyridin-1-ium-1,1-dicarboxylate (CID 70031603) is ditert-butyl 4H-pyridin-1-ium-1,1-dicarboxylate.
What is the SMILES notation for ditert-butyl 4H-pyridin-1-ium-1,1-dicarboxylate?
The canonical SMILES for ditert-butyl 4H-pyridin-1-ium-1,1-dicarboxylate is CC(C)(C)OC(=O)[N+]1(C(=O)OC(C)(C)C)C=CCC=C1.
What is the InChIKey of ditert-butyl 4H-pyridin-1-ium-1,1-dicarboxylate?
The InChIKey is ZZZOQMHATRTUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24NO4/c1-14(2,3)19-12(17)16(10-8-7-9-11-16)13(18)20-15(4,5)6/h8-11H,7H2,1-6H3/q+1.
What are the key properties of ditert-butyl 4H-pyridin-1-ium-1,1-dicarboxylate?
ditert-butyl 4H-pyridin-1-ium-1,1-dicarboxylate has a molecular weight of 282.36 g/mol, XLogP of 4.10, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 4H-pyridin-1-ium-1,1-dicarboxylate is sourced from PubChem (CID 70031603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).