4-O-butyl 1-O-tert-butyl 3,6-dihydro-2H-pyridine-1,4-dicarboxylate

C15H25NO4 — CID 70609469

IUPAC4-O-butyl 1-O-tert-butyl 3,6-dihydro-2H-pyridine-1,4-dicarboxylate
SMILESCCCCOC(=O)C1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H25NO4/c1-5-6-11-19-13(17)12-7-9-16(10-8-12)14(18)20-15(2,3)4/h7H,5-6,8-11H2,1-4H3
InChIKeyGJWYQYYCPSZKLT-UHFFFAOYSA-N
MW283.37 g/mol
LogP2.90
Rot. Bonds4

About 4-O-butyl 1-O-tert-butyl 3,6-dihydro-2H-pyridine-1,4-dicarboxylate

4-O-butyl 1-O-tert-butyl 3,6-dihydro-2H-pyridine-1,4-dicarboxylate (PubChem CID 70609469) has the molecular formula C15H25NO4 and a molecular weight of 283.37 g/mol. Its IUPAC name is 4-O-butyl 1-O-tert-butyl 3,6-dihydro-2H-pyridine-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-butyl 1-O-tert-butyl 3,6-dihydro-2H-pyridine-1,4-dicarboxylate
PubChem CID70609469
Molecular FormulaC15H25NO4
Molecular Weight283.37 g/mol
Exact Mass283.18
IUPAC Name4-O-butyl 1-O-tert-butyl 3,6-dihydro-2H-pyridine-1,4-dicarboxylate
SMILESCCCCOC(=O)C1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H25NO4/c1-5-6-11-19-13(17)12-7-9-16(10-8-12)14(18)20-15(2,3)4/h7H,5-6,8-11H2,1-4H3
InChIKeyGJWYQYYCPSZKLT-UHFFFAOYSA-N
XLogP2.90
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-butyl 1-O-tert-butyl 3,6-dihydro-2H-pyridine-1,4-dicarboxylate?
The IUPAC name of 4-O-butyl 1-O-tert-butyl 3,6-dihydro-2H-pyridine-1,4-dicarboxylate (CID 70609469) is 4-O-butyl 1-O-tert-butyl 3,6-dihydro-2H-pyridine-1,4-dicarboxylate.
What is the SMILES notation for 4-O-butyl 1-O-tert-butyl 3,6-dihydro-2H-pyridine-1,4-dicarboxylate?
The canonical SMILES for 4-O-butyl 1-O-tert-butyl 3,6-dihydro-2H-pyridine-1,4-dicarboxylate is CCCCOC(=O)C1=CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 4-O-butyl 1-O-tert-butyl 3,6-dihydro-2H-pyridine-1,4-dicarboxylate?
The InChIKey is GJWYQYYCPSZKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO4/c1-5-6-11-19-13(17)12-7-9-16(10-8-12)14(18)20-15(2,3)4/h7H,5-6,8-11H2,1-4H3.
What are the key properties of 4-O-butyl 1-O-tert-butyl 3,6-dihydro-2H-pyridine-1,4-dicarboxylate?
4-O-butyl 1-O-tert-butyl 3,6-dihydro-2H-pyridine-1,4-dicarboxylate has a molecular weight of 283.37 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-butyl 1-O-tert-butyl 3,6-dihydro-2H-pyridine-1,4-dicarboxylate is sourced from PubChem (CID 70609469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).