1-O-tert-butyl 5-O-ethyl 4-prop-2-enyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate

C16H25NO4 — CID 121479189

IUPAC1-O-tert-butyl 5-O-ethyl 4-prop-2-enyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESC=CCC1=C(C(=O)OCC)CN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H25NO4/c1-6-8-12-9-10-17(15(19)21-16(3,4)5)11-13(12)14(18)20-7-2/h6H,1,7-11H2,2-5H3
InChIKeyPUCAUZZQOGJBLX-UHFFFAOYSA-N
MW295.38 g/mol
LogP3.06
Rot. Bonds4

About 1-O-tert-butyl 5-O-ethyl 4-prop-2-enyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate

1-O-tert-butyl 5-O-ethyl 4-prop-2-enyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (PubChem CID 121479189) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-ethyl 4-prop-2-enyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-ethyl 4-prop-2-enyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
PubChem CID121479189
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name1-O-tert-butyl 5-O-ethyl 4-prop-2-enyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESC=CCC1=C(C(=O)OCC)CN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H25NO4/c1-6-8-12-9-10-17(15(19)21-16(3,4)5)11-13(12)14(18)20-7-2/h6H,1,7-11H2,2-5H3
InChIKeyPUCAUZZQOGJBLX-UHFFFAOYSA-N
XLogP3.06
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.06
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 5-O-ethyl 4-prop-2-enyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 5-O-ethyl 4-prop-2-enyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (CID 121479189) is 1-O-tert-butyl 5-O-ethyl 4-prop-2-enyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 5-O-ethyl 4-prop-2-enyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 5-O-ethyl 4-prop-2-enyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is C=CCC1=C(C(=O)OCC)CN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 1-O-tert-butyl 5-O-ethyl 4-prop-2-enyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The InChIKey is PUCAUZZQOGJBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-6-8-12-9-10-17(15(19)21-16(3,4)5)11-13(12)14(18)20-7-2/h6H,1,7-11H2,2-5H3.
What are the key properties of 1-O-tert-butyl 5-O-ethyl 4-prop-2-enyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
1-O-tert-butyl 5-O-ethyl 4-prop-2-enyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate has a molecular weight of 295.38 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-ethyl 4-prop-2-enyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is sourced from PubChem (CID 121479189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).