Diethyl 2-methyl-2-(1-phenylmethoxycarbonylpiperidin-4-yl)propanedioate

C₂₁H₂₉NO₆ — CID 155818727

About Diethyl 2-methyl-2-(1-phenylmethoxycarbonylpiperidin-4-yl)propanedioate

Diethyl 2-methyl-2-(1-phenylmethoxycarbonylpiperidin-4-yl)propanedioate (PubChem CID 155818727) has the molecular formula C₂₁H₂₉NO₆ and a molecular weight of 391.46 g/mol. Its IUPAC name is diethyl 2-methyl-2-(1-phenylmethoxycarbonylpiperidin-4-yl)propanedioate.

Molecular Properties

• Compound Name: Diethyl 2-methyl-2-(1-phenylmethoxycarbonylpiperidin-4-yl)propanedioate
• PubChem CID: 155818727
• Molecular Formula: C₂₁H₂₉NO₆
• Molecular Weight: 391.46 g/mol
• Exact Mass: 391.20
• IUPAC Name: diethyl 2-methyl-2-(1-phenylmethoxycarbonylpiperidin-4-yl)propanedioate
• SMILES: CCOC(=O)C(C)(C(=O)OCC)C1CCN(C(=O)OCc2ccccc2)CC1
• InChI: InChI=1S/C21H29NO6/c1-4-26-18(23)21(3,19(24)27-5-2)17-11-13-22(14-12-17)20(25)28-15-16-9-7-6-8-10-16/h6-10,17H,4-5,11-15H2,1-3H3
• InChIKey: AFFLSKGMIKKJEZ-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 82.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.46
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Diethyl 2-methyl-2-(1-phenylmethoxycarbonylpiperidin-4-yl)propanedioate?

The IUPAC name of Diethyl 2-methyl-2-(1-phenylmethoxycarbonylpiperidin-4-yl)propanedioate (CID 155818727) is diethyl 2-methyl-2-(1-phenylmethoxycarbonylpiperidin-4-yl)propanedioate.

What is the SMILES notation for Diethyl 2-methyl-2-(1-phenylmethoxycarbonylpiperidin-4-yl)propanedioate?

The canonical SMILES for Diethyl 2-methyl-2-(1-phenylmethoxycarbonylpiperidin-4-yl)propanedioate is CCOC(=O)C(C)(C(=O)OCC)C1CCN(C(=O)OCc2ccccc2)CC1.

What is the InChIKey of Diethyl 2-methyl-2-(1-phenylmethoxycarbonylpiperidin-4-yl)propanedioate?

The InChIKey is AFFLSKGMIKKJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO6/c1-4-26-18(23)21(3,19(24)27-5-2)17-11-13-22(14-12-17)20(25)28-15-16-9-7-6-8-10-16/h6-10,17H,4-5,11-15H2,1-3H3.

What are the key properties of Diethyl 2-methyl-2-(1-phenylmethoxycarbonylpiperidin-4-yl)propanedioate?

Diethyl 2-methyl-2-(1-phenylmethoxycarbonylpiperidin-4-yl)propanedioate has a molecular weight of 391.46 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Diethyl 2-methyl-2-(1-phenylmethoxycarbonylpiperidin-4-yl)propanedioate is sourced from PubChem (CID 155818727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155818727 — identifiers, structure, computed properties (public domain)

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