methyl 6-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5-(2-ethoxy-2-oxoethyl)-2-methyl-1,4-dihydropyridine-3-carboxylate;(2R)-5-oxooxolane-2-carboxylic acid

C26H33ClN2O9 — CID 10482750

About methyl 6-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5-(2-ethoxy-2-oxoethyl)-2-methyl-1,4-dihydropyridine-3-carboxylate;(2R)-5-oxooxolane-2-carboxylic acid

methyl 6-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5-(2-ethoxy-2-oxoethyl)-2-methyl-1,4-dihydropyridine-3-carboxylate;(2R)-5-oxooxolane-2-carboxylic acid (PubChem CID 10482750) has the molecular formula C26H33ClN2O9 and a molecular weight of 553.01 g/mol. Its IUPAC name is methyl 6-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5-(2-ethoxy-2-oxoethyl)-2-methyl-1,4-dihydropyridine-3-carboxylate;(2R)-5-oxooxolane-2-carboxylic acid.

Molecular Properties

• Compound Name: methyl 6-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5-(2-ethoxy-2-oxoethyl)-2-methyl-1,4-dihydropyridine-3-carboxylate;(2R)-5-oxooxolane-2-carboxylic acid
• PubChem CID: 10482750
• Molecular Formula: C26H33ClN2O9
• Molecular Weight: 553.01 g/mol
• Exact Mass: 552.19
• IUPAC Name: methyl 6-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5-(2-ethoxy-2-oxoethyl)-2-methyl-1,4-dihydropyridine-3-carboxylate;(2R)-5-oxooxolane-2-carboxylic acid
• SMILES: CCOC(=O)CC1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.O=C1CC[C@H](C(=O)O)O1
• InChI: InChI=1S/C21H27ClN2O5.C5H6O4/c1-4-29-18(25)11-15-17(12-28-10-9-23)24-13(2)19(21(26)27-3)20(15)14-7-5-6-8-16(14)22;6-4-2-1-3(9-4)5(7)8/h5-8,20,24H,4,9-12,23H2,1-3H3;3H,1-2H2,(H,7,8)/t;3-/m.1/s1
• InChIKey: XTESVSFWDVKFHY-ZYRQIYSTSA-N
• XLogP: 2.43
• TPSA: 163.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.01
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 6-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5-(2-ethoxy-2-oxoethyl)-2-methyl-1,4-dihydropyridine-3-carboxylate;(2R)-5-oxooxolane-2-carboxylic acid?

The IUPAC name of methyl 6-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5-(2-ethoxy-2-oxoethyl)-2-methyl-1,4-dihydropyridine-3-carboxylate;(2R)-5-oxooxolane-2-carboxylic acid (CID 10482750) is methyl 6-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5-(2-ethoxy-2-oxoethyl)-2-methyl-1,4-dihydropyridine-3-carboxylate;(2R)-5-oxooxolane-2-carboxylic acid.

What is the SMILES notation for methyl 6-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5-(2-ethoxy-2-oxoethyl)-2-methyl-1,4-dihydropyridine-3-carboxylate;(2R)-5-oxooxolane-2-carboxylic acid?

The canonical SMILES for methyl 6-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5-(2-ethoxy-2-oxoethyl)-2-methyl-1,4-dihydropyridine-3-carboxylate;(2R)-5-oxooxolane-2-carboxylic acid is CCOC(=O)CC1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.O=C1CC[C@H](C(=O)O)O1.

What is the InChIKey of methyl 6-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5-(2-ethoxy-2-oxoethyl)-2-methyl-1,4-dihydropyridine-3-carboxylate;(2R)-5-oxooxolane-2-carboxylic acid?

The InChIKey is XTESVSFWDVKFHY-ZYRQIYSTSA-N. The full InChI is InChI=1S/C21H27ClN2O5.C5H6O4/c1-4-29-18(25)11-15-17(12-28-10-9-23)24-13(2)19(21(26)27-3)20(15)14-7-5-6-8-16(14)22;6-4-2-1-3(9-4)5(7)8/h5-8,20,24H,4,9-12,23H2,1-3H3;3H,1-2H2,(H,7,8)/t;3-/m.1/s1.

What are the key properties of methyl 6-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5-(2-ethoxy-2-oxoethyl)-2-methyl-1,4-dihydropyridine-3-carboxylate;(2R)-5-oxooxolane-2-carboxylic acid?

methyl 6-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5-(2-ethoxy-2-oxoethyl)-2-methyl-1,4-dihydropyridine-3-carboxylate;(2R)-5-oxooxolane-2-carboxylic acid has a molecular weight of 553.01 g/mol, XLogP of 2.43, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5-(2-ethoxy-2-oxoethyl)-2-methyl-1,4-dihydropyridine-3-carboxylate;(2R)-5-oxooxolane-2-carboxylic acid is sourced from PubChem (CID 10482750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).