but-2-enedioic acid;1-[2-(3,4-dichlorophenyl)acetyl]-2-(pyrrolidin-1-ylmethyl)piperidine-4-carboxylic acid

C23H28Cl2N2O7 — CID 67916880

About but-2-enedioic acid;1-[2-(3,4-dichlorophenyl)acetyl]-2-(pyrrolidin-1-ylmethyl)piperidine-4-carboxylic acid

but-2-enedioic acid;1-[2-(3,4-dichlorophenyl)acetyl]-2-(pyrrolidin-1-ylmethyl)piperidine-4-carboxylic acid (PubChem CID 67916880) has the molecular formula C23H28Cl2N2O7 and a molecular weight of 515.39 g/mol. Its IUPAC name is but-2-enedioic acid;1-[2-(3,4-dichlorophenyl)acetyl]-2-(pyrrolidin-1-ylmethyl)piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: but-2-enedioic acid;1-[2-(3,4-dichlorophenyl)acetyl]-2-(pyrrolidin-1-ylmethyl)piperidine-4-carboxylic acid
• PubChem CID: 67916880
• Molecular Formula: C23H28Cl2N2O7
• Molecular Weight: 515.39 g/mol
• Exact Mass: 514.13
• IUPAC Name: but-2-enedioic acid;1-[2-(3,4-dichlorophenyl)acetyl]-2-(pyrrolidin-1-ylmethyl)piperidine-4-carboxylic acid
• SMILES: O=C(O)C1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2)C1.O=C(O)C=CC(=O)O
• InChI: InChI=1S/C19H24Cl2N2O3.C4H4O4/c20-16-4-3-13(9-17(16)21)10-18(24)23-8-5-14(19(25)26)11-15(23)12-22-6-1-2-7-22;5-3(6)1-2-4(7)8/h3-4,9,14-15H,1-2,5-8,10-12H2,(H,25,26);1-2H,(H,5,6)(H,7,8)
• InChIKey: PJKRFXBFKPHZDT-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 135.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.39
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;1-[2-(3,4-dichlorophenyl)acetyl]-2-(pyrrolidin-1-ylmethyl)piperidine-4-carboxylic acid?

The IUPAC name of but-2-enedioic acid;1-[2-(3,4-dichlorophenyl)acetyl]-2-(pyrrolidin-1-ylmethyl)piperidine-4-carboxylic acid (CID 67916880) is but-2-enedioic acid;1-[2-(3,4-dichlorophenyl)acetyl]-2-(pyrrolidin-1-ylmethyl)piperidine-4-carboxylic acid.

What is the SMILES notation for but-2-enedioic acid;1-[2-(3,4-dichlorophenyl)acetyl]-2-(pyrrolidin-1-ylmethyl)piperidine-4-carboxylic acid?

The canonical SMILES for but-2-enedioic acid;1-[2-(3,4-dichlorophenyl)acetyl]-2-(pyrrolidin-1-ylmethyl)piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2)C1.O=C(O)C=CC(=O)O.

What is the InChIKey of but-2-enedioic acid;1-[2-(3,4-dichlorophenyl)acetyl]-2-(pyrrolidin-1-ylmethyl)piperidine-4-carboxylic acid?

The InChIKey is PJKRFXBFKPHZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24Cl2N2O3.C4H4O4/c20-16-4-3-13(9-17(16)21)10-18(24)23-8-5-14(19(25)26)11-15(23)12-22-6-1-2-7-22;5-3(6)1-2-4(7)8/h3-4,9,14-15H,1-2,5-8,10-12H2,(H,25,26);1-2H,(H,5,6)(H,7,8).

What are the key properties of but-2-enedioic acid;1-[2-(3,4-dichlorophenyl)acetyl]-2-(pyrrolidin-1-ylmethyl)piperidine-4-carboxylic acid?

but-2-enedioic acid;1-[2-(3,4-dichlorophenyl)acetyl]-2-(pyrrolidin-1-ylmethyl)piperidine-4-carboxylic acid has a molecular weight of 515.39 g/mol, XLogP of 3.04, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for but-2-enedioic acid;1-[2-(3,4-dichlorophenyl)acetyl]-2-(pyrrolidin-1-ylmethyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 67916880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).