1-O-benzyl 4-O-methyl 2-methylpiperidine-1,4-dicarboxylate;tert-butyl 4-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)-2-methylpiperidine-1-carboxylate;1,2-dimethylpiperidine-4-carboxylic acid;2,4-dimethylpyridine;methyl 1,2-dimethylpiperidine-4-carboxylate;methyl 2-methylpiperidine-4-carboxylate;methyl 2-methylpyridine-4-carboxylate;2-methylpyridine-4-carboxylic acid

C81H120N8O21 — CID 159719678

About 1-O-benzyl 4-O-methyl 2-methylpiperidine-1,4-dicarboxylate;tert-butyl 4-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)-2-methylpiperidine-1-carboxylate;1,2-dimethylpiperidine-4-carboxylic acid;2,4-dimethylpyridine;methyl 1,2-dimethylpiperidine-4-carboxylate;methyl 2-methylpiperidine-4-carboxylate;methyl 2-methylpyridine-4-carboxylate;2-methylpyridine-4-carboxylic acid

1-O-benzyl 4-O-methyl 2-methylpiperidine-1,4-dicarboxylate;tert-butyl 4-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)-2-methylpiperidine-1-carboxylate;1,2-dimethylpiperidine-4-carboxylic acid;2,4-dimethylpyridine;methyl 1,2-dimethylpiperidine-4-carboxylate;methyl 2-methylpiperidine-4-carboxylate;methyl 2-methylpyridine-4-carboxylate;2-methylpyridine-4-carboxylic acid (PubChem CID 159719678) has the molecular formula C81H120N8O21 and a molecular weight of 1541.89 g/mol. Its IUPAC name is 1-O-benzyl 4-O-methyl 2-methylpiperidine-1,4-dicarboxylate;tert-butyl 4-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)-2-methylpiperidine-1-carboxylate;1,2-dimethylpiperidine-4-carboxylic acid;2,4-dimethylpyridine;methyl 1,2-dimethylpiperidine-4-carboxylate;methyl 2-methylpiperidine-4-carboxylate;methyl 2-methylpyridine-4-carboxylate;2-methylpyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-O-benzyl 4-O-methyl 2-methylpiperidine-1,4-dicarboxylate;tert-butyl 4-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)-2-methylpiperidine-1-carboxylate;1,2-dimethylpiperidine-4-carboxylic acid;2,4-dimethylpyridine;methyl 1,2-dimethylpiperidine-4-carboxylate;methyl 2-methylpiperidine-4-carboxylate;methyl 2-methylpyridine-4-carboxylate;2-methylpyridine-4-carboxylic acid
• PubChem CID: 159719678
• Molecular Formula: C81H120N8O21
• Molecular Weight: 1541.89 g/mol
• Exact Mass: 1540.86
• IUPAC Name: 1-O-benzyl 4-O-methyl 2-methylpiperidine-1,4-dicarboxylate;tert-butyl 4-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)-2-methylpiperidine-1-carboxylate;1,2-dimethylpiperidine-4-carboxylic acid;2,4-dimethylpyridine;methyl 1,2-dimethylpiperidine-4-carboxylate;methyl 2-methylpiperidine-4-carboxylate;methyl 2-methylpyridine-4-carboxylate;2-methylpyridine-4-carboxylic acid
• SMILES: CC1CC(C(=O)C2C(=O)OC(C)(C)OC2=O)CCN1C(=O)OC(C)(C)C.CC1CC(C(=O)O)CCN1C.COC(=O)C1CCN(C(=O)OCc2ccccc2)C(C)C1.COC(=O)C1CCN(C)C(C)C1.COC(=O)C1CCNC(C)C1.COC(=O)c1ccnc(C)c1.Cc1cc(C(=O)O)ccn1.Cc1ccnc(C)c1
• InChI: InChI=1S/C18H27NO7.C16H21NO4.C9H17NO2.C8H15NO2.C8H9NO2.C8H15NO2.C7H7NO2.C7H9N/c1-10-9-11(7-8-19(10)16(23)26-17(2,3)4)13(20)12-14(21)24-18(5,6)25-15(12)22;1-12-10-14(15(18)20-2)8-9-17(12)16(19)21-11-13-6-4-3-5-7-13;1-7-6-8(9(11)12-3)4-5-10(7)2;2*1-6-5-7(3-4-9-6)8(10)11-2;1-6-5-7(8(10)11)3-4-9(6)2;1-5-4-6(7(9)10)2-3-8-5;1-6-3-4-8-7(2)5-6/h10-12H,7-9H2,1-6H3;3-7,12,14H,8-11H2,1-2H3;7-8H,4-6H2,1-3H3;6-7,9H,3-5H2,1-2H3;3-5H,1-2H3;6-7H,3-5H2,1-2H3,(H,10,11);2-4H,1H3,(H,9,10);3-5H,1-2H3
• InChIKey: MZWJRGUASBSNBE-UHFFFAOYSA-N
• XLogP: 10.84
• TPSA: 365.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 10
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1541.89
LogP ≤ 5	10.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

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 1-O-benzyl 4-O-methyl 2-methylpiperidine-1,4-dicarboxylate;tert-butyl 4-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)-2-methylpiperidine-1-carboxylate;1,2-dimethylpiperidine-4-carboxylic acid;2,4-dimethylpyridine;methyl 1,2-dimethylpiperidine-4-carboxylate;methyl 2-methylpiperidine-4-carboxylate;methyl 2-methylpyridine-4-carboxylate;2-methylpyridine-4-carboxylic acid?

The IUPAC name of 1-O-benzyl 4-O-methyl 2-methylpiperidine-1,4-dicarboxylate;tert-butyl 4-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)-2-methylpiperidine-1-carboxylate;1,2-dimethylpiperidine-4-carboxylic acid;2,4-dimethylpyridine;methyl 1,2-dimethylpiperidine-4-carboxylate;methyl 2-methylpiperidine-4-carboxylate;methyl 2-methylpyridine-4-carboxylate;2-methylpyridine-4-carboxylic acid (CID 159719678) is 1-O-benzyl 4-O-methyl 2-methylpiperidine-1,4-dicarboxylate;tert-butyl 4-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)-2-methylpiperidine-1-carboxylate;1,2-dimethylpiperidine-4-carboxylic acid;2,4-dimethylpyridine;methyl 1,2-dimethylpiperidine-4-carboxylate;methyl 2-methylpiperidine-4-carboxylate;methyl 2-methylpyridine-4-carboxylate;2-methylpyridine-4-carboxylic acid.

What is the SMILES notation for 1-O-benzyl 4-O-methyl 2-methylpiperidine-1,4-dicarboxylate;tert-butyl 4-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)-2-methylpiperidine-1-carboxylate;1,2-dimethylpiperidine-4-carboxylic acid;2,4-dimethylpyridine;methyl 1,2-dimethylpiperidine-4-carboxylate;methyl 2-methylpiperidine-4-carboxylate;methyl 2-methylpyridine-4-carboxylate;2-methylpyridine-4-carboxylic acid?

The canonical SMILES for 1-O-benzyl 4-O-methyl 2-methylpiperidine-1,4-dicarboxylate;tert-butyl 4-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)-2-methylpiperidine-1-carboxylate;1,2-dimethylpiperidine-4-carboxylic acid;2,4-dimethylpyridine;methyl 1,2-dimethylpiperidine-4-carboxylate;methyl 2-methylpiperidine-4-carboxylate;methyl 2-methylpyridine-4-carboxylate;2-methylpyridine-4-carboxylic acid is CC1CC(C(=O)C2C(=O)OC(C)(C)OC2=O)CCN1C(=O)OC(C)(C)C.CC1CC(C(=O)O)CCN1C.COC(=O)C1CCN(C(=O)OCc2ccccc2)C(C)C1.COC(=O)C1CCN(C)C(C)C1.COC(=O)C1CCNC(C)C1.COC(=O)c1ccnc(C)c1.Cc1cc(C(=O)O)ccn1.Cc1ccnc(C)c1.

What is the InChIKey of 1-O-benzyl 4-O-methyl 2-methylpiperidine-1,4-dicarboxylate;tert-butyl 4-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)-2-methylpiperidine-1-carboxylate;1,2-dimethylpiperidine-4-carboxylic acid;2,4-dimethylpyridine;methyl 1,2-dimethylpiperidine-4-carboxylate;methyl 2-methylpiperidine-4-carboxylate;methyl 2-methylpyridine-4-carboxylate;2-methylpyridine-4-carboxylic acid?

The InChIKey is MZWJRGUASBSNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO7.C16H21NO4.C9H17NO2.C8H15NO2.C8H9NO2.C8H15NO2.C7H7NO2.C7H9N/c1-10-9-11(7-8-19(10)16(23)26-17(2,3)4)13(20)12-14(21)24-18(5,6)25-15(12)22;1-12-10-14(15(18)20-2)8-9-17(12)16(19)21-11-13-6-4-3-5-7-13;1-7-6-8(9(11)12-3)4-5-10(7)2;2*1-6-5-7(3-4-9-6)8(10)11-2;1-6-5-7(8(10)11)3-4-9(6)2;1-5-4-6(7(9)10)2-3-8-5;1-6-3-4-8-7(2)5-6/h10-12H,7-9H2,1-6H3;3-7,12,14H,8-11H2,1-2H3;7-8H,4-6H2,1-3H3;6-7,9H,3-5H2,1-2H3;3-5H,1-2H3;6-7H,3-5H2,1-2H3,(H,10,11);2-4H,1H3,(H,9,10);3-5H,1-2H3.

What are the key properties of 1-O-benzyl 4-O-methyl 2-methylpiperidine-1,4-dicarboxylate;tert-butyl 4-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)-2-methylpiperidine-1-carboxylate;1,2-dimethylpiperidine-4-carboxylic acid;2,4-dimethylpyridine;methyl 1,2-dimethylpiperidine-4-carboxylate;methyl 2-methylpiperidine-4-carboxylate;methyl 2-methylpyridine-4-carboxylate;2-methylpyridine-4-carboxylic acid?

1-O-benzyl 4-O-methyl 2-methylpiperidine-1,4-dicarboxylate;tert-butyl 4-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)-2-methylpiperidine-1-carboxylate;1,2-dimethylpiperidine-4-carboxylic acid;2,4-dimethylpyridine;methyl 1,2-dimethylpiperidine-4-carboxylate;methyl 2-methylpiperidine-4-carboxylate;methyl 2-methylpyridine-4-carboxylate;2-methylpyridine-4-carboxylic acid has a molecular weight of 1541.89 g/mol, XLogP of 10.84, 10 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-benzyl 4-O-methyl 2-methylpiperidine-1,4-dicarboxylate;tert-butyl 4-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)-2-methylpiperidine-1-carboxylate;1,2-dimethylpiperidine-4-carboxylic acid;2,4-dimethylpyridine;methyl 1,2-dimethylpiperidine-4-carboxylate;methyl 2-methylpiperidine-4-carboxylate;methyl 2-methylpyridine-4-carboxylate;2-methylpyridine-4-carboxylic acid is sourced from PubChem (CID 159719678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).