dimethyl 2-(2-chloro-4-fluorophenyl)piperidine-1,4-dicarboxylate;methyl 2-(2-chloro-4-fluorophenyl)piperidine-4-carboxylate;hydrochloride

C28H33Cl3F2N2O6 — CID 162092676

About dimethyl 2-(2-chloro-4-fluorophenyl)piperidine-1,4-dicarboxylate;methyl 2-(2-chloro-4-fluorophenyl)piperidine-4-carboxylate;hydrochloride

dimethyl 2-(2-chloro-4-fluorophenyl)piperidine-1,4-dicarboxylate;methyl 2-(2-chloro-4-fluorophenyl)piperidine-4-carboxylate;hydrochloride (PubChem CID 162092676) has the molecular formula C28H33Cl3F2N2O6 and a molecular weight of 637.94 g/mol. Its IUPAC name is dimethyl 2-(2-chloro-4-fluorophenyl)piperidine-1,4-dicarboxylate;methyl 2-(2-chloro-4-fluorophenyl)piperidine-4-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: dimethyl 2-(2-chloro-4-fluorophenyl)piperidine-1,4-dicarboxylate;methyl 2-(2-chloro-4-fluorophenyl)piperidine-4-carboxylate;hydrochloride
• PubChem CID: 162092676
• Molecular Formula: C28H33Cl3F2N2O6
• Molecular Weight: 637.94 g/mol
• Exact Mass: 636.14
• IUPAC Name: dimethyl 2-(2-chloro-4-fluorophenyl)piperidine-1,4-dicarboxylate;methyl 2-(2-chloro-4-fluorophenyl)piperidine-4-carboxylate;hydrochloride
• SMILES: COC(=O)C1CCN(C(=O)OC)C(c2ccc(F)cc2Cl)C1.COC(=O)C1CCNC(c2ccc(F)cc2Cl)C1.Cl
• InChI: InChI=1S/C15H17ClFNO4.C13H15ClFNO2.ClH/c1-21-14(19)9-5-6-18(15(20)22-2)13(7-9)11-4-3-10(17)8-12(11)16;1-18-13(17)8-4-5-16-12(6-8)10-3-2-9(15)7-11(10)14;/h3-4,8-9,13H,5-7H2,1-2H3;2-3,7-8,12,16H,4-6H2,1H3;1H
• InChIKey: ZDVDAXCOENXNHM-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.94
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-chloro-4-fluorophenyl)piperidine-1,4-dicarboxylate;methyl 2-(2-chloro-4-fluorophenyl)piperidine-4-carboxylate;hydrochloride?

The IUPAC name of dimethyl 2-(2-chloro-4-fluorophenyl)piperidine-1,4-dicarboxylate;methyl 2-(2-chloro-4-fluorophenyl)piperidine-4-carboxylate;hydrochloride (CID 162092676) is dimethyl 2-(2-chloro-4-fluorophenyl)piperidine-1,4-dicarboxylate;methyl 2-(2-chloro-4-fluorophenyl)piperidine-4-carboxylate;hydrochloride.

What is the SMILES notation for dimethyl 2-(2-chloro-4-fluorophenyl)piperidine-1,4-dicarboxylate;methyl 2-(2-chloro-4-fluorophenyl)piperidine-4-carboxylate;hydrochloride?

The canonical SMILES for dimethyl 2-(2-chloro-4-fluorophenyl)piperidine-1,4-dicarboxylate;methyl 2-(2-chloro-4-fluorophenyl)piperidine-4-carboxylate;hydrochloride is COC(=O)C1CCN(C(=O)OC)C(c2ccc(F)cc2Cl)C1.COC(=O)C1CCNC(c2ccc(F)cc2Cl)C1.Cl.

What is the InChIKey of dimethyl 2-(2-chloro-4-fluorophenyl)piperidine-1,4-dicarboxylate;methyl 2-(2-chloro-4-fluorophenyl)piperidine-4-carboxylate;hydrochloride?

The InChIKey is ZDVDAXCOENXNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFNO4.C13H15ClFNO2.ClH/c1-21-14(19)9-5-6-18(15(20)22-2)13(7-9)11-4-3-10(17)8-12(11)16;1-18-13(17)8-4-5-16-12(6-8)10-3-2-9(15)7-11(10)14;/h3-4,8-9,13H,5-7H2,1-2H3;2-3,7-8,12,16H,4-6H2,1H3;1H.

What are the key properties of dimethyl 2-(2-chloro-4-fluorophenyl)piperidine-1,4-dicarboxylate;methyl 2-(2-chloro-4-fluorophenyl)piperidine-4-carboxylate;hydrochloride?

dimethyl 2-(2-chloro-4-fluorophenyl)piperidine-1,4-dicarboxylate;methyl 2-(2-chloro-4-fluorophenyl)piperidine-4-carboxylate;hydrochloride has a molecular weight of 637.94 g/mol, XLogP of 6.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-(2-chloro-4-fluorophenyl)piperidine-1,4-dicarboxylate;methyl 2-(2-chloro-4-fluorophenyl)piperidine-4-carboxylate;hydrochloride is sourced from PubChem (CID 162092676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).