2,3-dihydroxybutanedioic acid;ethyl (3R)-1-[3-[2,2-bis(4-fluorophenyl)ethenoxy]propyl]piperidine-3-carboxylate

C29H35F2NO9 — CID 70230542

About 2,3-dihydroxybutanedioic acid;ethyl (3R)-1-[3-[2,2-bis(4-fluorophenyl)ethenoxy]propyl]piperidine-3-carboxylate

2,3-dihydroxybutanedioic acid;ethyl (3R)-1-[3-[2,2-bis(4-fluorophenyl)ethenoxy]propyl]piperidine-3-carboxylate (PubChem CID 70230542) has the molecular formula C29H35F2NO9 and a molecular weight of 579.59 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;ethyl (3R)-1-[3-[2,2-bis(4-fluorophenyl)ethenoxy]propyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: 2,3-dihydroxybutanedioic acid;ethyl (3R)-1-[3-[2,2-bis(4-fluorophenyl)ethenoxy]propyl]piperidine-3-carboxylate
• PubChem CID: 70230542
• Molecular Formula: C29H35F2NO9
• Molecular Weight: 579.59 g/mol
• Exact Mass: 579.23
• IUPAC Name: 2,3-dihydroxybutanedioic acid;ethyl (3R)-1-[3-[2,2-bis(4-fluorophenyl)ethenoxy]propyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)[C@@H]1CCCN(CCCOC=C(c2ccc(F)cc2)c2ccc(F)cc2)C1.O=C(O)C(O)C(O)C(=O)O
• InChI: InChI=1S/C25H29F2NO3.C4H6O6/c1-2-31-25(29)21-5-3-14-28(17-21)15-4-16-30-18-24(19-6-10-22(26)11-7-19)20-8-12-23(27)13-9-20;5-1(3(7)8)2(6)4(9)10/h6-13,18,21H,2-5,14-17H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t21-;/m1./s1
• InChIKey: ILJHBZBDVVJWQO-ZMBIFBSDSA-N
• XLogP: 2.91
• TPSA: 153.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.59
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;ethyl (3R)-1-[3-[2,2-bis(4-fluorophenyl)ethenoxy]propyl]piperidine-3-carboxylate?

The IUPAC name of 2,3-dihydroxybutanedioic acid;ethyl (3R)-1-[3-[2,2-bis(4-fluorophenyl)ethenoxy]propyl]piperidine-3-carboxylate (CID 70230542) is 2,3-dihydroxybutanedioic acid;ethyl (3R)-1-[3-[2,2-bis(4-fluorophenyl)ethenoxy]propyl]piperidine-3-carboxylate.

What is the SMILES notation for 2,3-dihydroxybutanedioic acid;ethyl (3R)-1-[3-[2,2-bis(4-fluorophenyl)ethenoxy]propyl]piperidine-3-carboxylate?

The canonical SMILES for 2,3-dihydroxybutanedioic acid;ethyl (3R)-1-[3-[2,2-bis(4-fluorophenyl)ethenoxy]propyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(CCCOC=C(c2ccc(F)cc2)c2ccc(F)cc2)C1.O=C(O)C(O)C(O)C(=O)O.

What is the InChIKey of 2,3-dihydroxybutanedioic acid;ethyl (3R)-1-[3-[2,2-bis(4-fluorophenyl)ethenoxy]propyl]piperidine-3-carboxylate?

The InChIKey is ILJHBZBDVVJWQO-ZMBIFBSDSA-N. The full InChI is InChI=1S/C25H29F2NO3.C4H6O6/c1-2-31-25(29)21-5-3-14-28(17-21)15-4-16-30-18-24(19-6-10-22(26)11-7-19)20-8-12-23(27)13-9-20;5-1(3(7)8)2(6)4(9)10/h6-13,18,21H,2-5,14-17H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t21-;/m1./s1.

What are the key properties of 2,3-dihydroxybutanedioic acid;ethyl (3R)-1-[3-[2,2-bis(4-fluorophenyl)ethenoxy]propyl]piperidine-3-carboxylate?

2,3-dihydroxybutanedioic acid;ethyl (3R)-1-[3-[2,2-bis(4-fluorophenyl)ethenoxy]propyl]piperidine-3-carboxylate has a molecular weight of 579.59 g/mol, XLogP of 2.91, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydroxybutanedioic acid;ethyl (3R)-1-[3-[2,2-bis(4-fluorophenyl)ethenoxy]propyl]piperidine-3-carboxylate is sourced from PubChem (CID 70230542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).