Tert-butyl 5-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyridine-1-carboxylate

C₁₈H₂₃NO₄ — CID 177118815

About Tert-butyl 5-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyridine-1-carboxylate

Tert-butyl 5-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 177118815) has the molecular formula C₁₈H₂₃NO₄ and a molecular weight of 317.39 g/mol. Its IUPAC name is tert-butyl 5-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl 5-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 177118815
• Molecular Formula: C₁₈H₂₃NO₄
• Molecular Weight: 317.39 g/mol
• Exact Mass: 317.16
• IUPAC Name: tert-butyl 5-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyridine-1-carboxylate
• SMILES: COC(=O)c1ccc(C2=CN(C(=O)OC(C)(C)C)CCC2)cc1
• InChI: InChI=1S/C18H23NO4/c1-18(2,3)23-17(21)19-11-5-6-15(12-19)13-7-9-14(10-8-13)16(20)22-4/h7-10,12H,5-6,11H2,1-4H3
• InChIKey: BULYAPYMINEZHZ-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	317.39
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 5-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of Tert-butyl 5-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyridine-1-carboxylate (CID 177118815) is tert-butyl 5-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for Tert-butyl 5-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for Tert-butyl 5-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyridine-1-carboxylate is COC(=O)c1ccc(C2=CN(C(=O)OC(C)(C)C)CCC2)cc1.

What is the InChIKey of Tert-butyl 5-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is BULYAPYMINEZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-18(2,3)23-17(21)19-11-5-6-15(12-19)13-7-9-14(10-8-13)16(20)22-4/h7-10,12H,5-6,11H2,1-4H3.

What are the key properties of Tert-butyl 5-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyridine-1-carboxylate?

Tert-butyl 5-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 317.39 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 5-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 177118815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 177118815 — identifiers, structure, computed properties (public domain)

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