2-(2-chloro-4-fluorophenyl)-1-methoxycarbonylpiperidine-4-carboxylic acid;methyl 2-(2-chloro-4-fluorophenyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate

C32H36Cl2F2N2O9 — CID 158663227

About 2-(2-chloro-4-fluorophenyl)-1-methoxycarbonylpiperidine-4-carboxylic acid;methyl 2-(2-chloro-4-fluorophenyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate

2-(2-chloro-4-fluorophenyl)-1-methoxycarbonylpiperidine-4-carboxylic acid;methyl 2-(2-chloro-4-fluorophenyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate (PubChem CID 158663227) has the molecular formula C32H36Cl2F2N2O9 and a molecular weight of 701.55 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenyl)-1-methoxycarbonylpiperidine-4-carboxylic acid;methyl 2-(2-chloro-4-fluorophenyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 2-(2-chloro-4-fluorophenyl)-1-methoxycarbonylpiperidine-4-carboxylic acid;methyl 2-(2-chloro-4-fluorophenyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
• PubChem CID: 158663227
• Molecular Formula: C32H36Cl2F2N2O9
• Molecular Weight: 701.55 g/mol
• Exact Mass: 700.18
• IUPAC Name: 2-(2-chloro-4-fluorophenyl)-1-methoxycarbonylpiperidine-4-carboxylic acid;methyl 2-(2-chloro-4-fluorophenyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
• SMILES: CCOC(=O)CC(=O)C1CCN(C(=O)OC)C(c2ccc(F)cc2Cl)C1.COC(=O)N1CCC(C(=O)O)CC1c1ccc(F)cc1Cl
• InChI: InChI=1S/C18H21ClFNO5.C14H15ClFNO4/c1-3-26-17(23)10-16(22)11-6-7-21(18(24)25-2)15(8-11)13-5-4-12(20)9-14(13)19;1-21-14(20)17-5-4-8(13(18)19)6-12(17)10-3-2-9(16)7-11(10)15/h4-5,9,11,15H,3,6-8,10H2,1-2H3;2-3,7-8,12H,4-6H2,1H3,(H,18,19)
• InChIKey: IDACFXOUDBVMAD-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 139.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.55
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 2-(2-chloro-4-fluorophenyl)-1-methoxycarbonylpiperidine-4-carboxylic acid;methyl 2-(2-chloro-4-fluorophenyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate?

The IUPAC name of 2-(2-chloro-4-fluorophenyl)-1-methoxycarbonylpiperidine-4-carboxylic acid;methyl 2-(2-chloro-4-fluorophenyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate (CID 158663227) is 2-(2-chloro-4-fluorophenyl)-1-methoxycarbonylpiperidine-4-carboxylic acid;methyl 2-(2-chloro-4-fluorophenyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate.

What is the SMILES notation for 2-(2-chloro-4-fluorophenyl)-1-methoxycarbonylpiperidine-4-carboxylic acid;methyl 2-(2-chloro-4-fluorophenyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate?

The canonical SMILES for 2-(2-chloro-4-fluorophenyl)-1-methoxycarbonylpiperidine-4-carboxylic acid;methyl 2-(2-chloro-4-fluorophenyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate is CCOC(=O)CC(=O)C1CCN(C(=O)OC)C(c2ccc(F)cc2Cl)C1.COC(=O)N1CCC(C(=O)O)CC1c1ccc(F)cc1Cl.

What is the InChIKey of 2-(2-chloro-4-fluorophenyl)-1-methoxycarbonylpiperidine-4-carboxylic acid;methyl 2-(2-chloro-4-fluorophenyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate?

The InChIKey is IDACFXOUDBVMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFNO5.C14H15ClFNO4/c1-3-26-17(23)10-16(22)11-6-7-21(18(24)25-2)15(8-11)13-5-4-12(20)9-14(13)19;1-21-14(20)17-5-4-8(13(18)19)6-12(17)10-3-2-9(16)7-11(10)15/h4-5,9,11,15H,3,6-8,10H2,1-2H3;2-3,7-8,12H,4-6H2,1H3,(H,18,19).

What are the key properties of 2-(2-chloro-4-fluorophenyl)-1-methoxycarbonylpiperidine-4-carboxylic acid;methyl 2-(2-chloro-4-fluorophenyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate?

2-(2-chloro-4-fluorophenyl)-1-methoxycarbonylpiperidine-4-carboxylic acid;methyl 2-(2-chloro-4-fluorophenyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate has a molecular weight of 701.55 g/mol, XLogP of 6.60, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chloro-4-fluorophenyl)-1-methoxycarbonylpiperidine-4-carboxylic acid;methyl 2-(2-chloro-4-fluorophenyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate is sourced from PubChem (CID 158663227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).