Tert-butyl 4-(4-formyl-3-methylphenyl)piperidine-1-carboxylate

C₁₈H₂₅NO₃ — CID 130199926

About Tert-butyl 4-(4-formyl-3-methylphenyl)piperidine-1-carboxylate

Tert-butyl 4-(4-formyl-3-methylphenyl)piperidine-1-carboxylate (PubChem CID 130199926) has the molecular formula C₁₈H₂₅NO₃ and a molecular weight of 303.40 g/mol. Its IUPAC name is tert-butyl 4-(4-formyl-3-methylphenyl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl 4-(4-formyl-3-methylphenyl)piperidine-1-carboxylate
• PubChem CID: 130199926
• Molecular Formula: C₁₈H₂₅NO₃
• Molecular Weight: 303.40 g/mol
• Exact Mass: 303.18
• IUPAC Name: tert-butyl 4-(4-formyl-3-methylphenyl)piperidine-1-carboxylate
• SMILES: Cc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)ccc1C=O
• InChI: InChI=1S/C18H25NO3/c1-13-11-15(5-6-16(13)12-20)14-7-9-19(10-8-14)17(21)22-18(2,3)4/h5-6,11-12,14H,7-10H2,1-4H3
• InChIKey: FGHPAYDMTIGWGV-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	303.40
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 4-(4-formyl-3-methylphenyl)piperidine-1-carboxylate?

The IUPAC name of Tert-butyl 4-(4-formyl-3-methylphenyl)piperidine-1-carboxylate (CID 130199926) is tert-butyl 4-(4-formyl-3-methylphenyl)piperidine-1-carboxylate.

What is the SMILES notation for Tert-butyl 4-(4-formyl-3-methylphenyl)piperidine-1-carboxylate?

The canonical SMILES for Tert-butyl 4-(4-formyl-3-methylphenyl)piperidine-1-carboxylate is Cc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)ccc1C=O.

What is the InChIKey of Tert-butyl 4-(4-formyl-3-methylphenyl)piperidine-1-carboxylate?

The InChIKey is FGHPAYDMTIGWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-13-11-15(5-6-16(13)12-20)14-7-9-19(10-8-14)17(21)22-18(2,3)4/h5-6,11-12,14H,7-10H2,1-4H3.

What are the key properties of Tert-butyl 4-(4-formyl-3-methylphenyl)piperidine-1-carboxylate?

Tert-butyl 4-(4-formyl-3-methylphenyl)piperidine-1-carboxylate has a molecular weight of 303.40 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 4-(4-formyl-3-methylphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 130199926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 130199926 — identifiers, structure, computed properties (public domain)

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