3-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-2-methyl-3-oxopropanoic acid

C₁₆H₁₉F₂NO₃ — CID 122065991

About 3-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-2-methyl-3-oxopropanoic acid

3-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-2-methyl-3-oxopropanoic acid (PubChem CID 122065991) has the molecular formula C₁₆H₁₉F₂NO₃ and a molecular weight of 311.33 g/mol. Its IUPAC name is 3-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-2-methyl-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-2-methyl-3-oxopropanoic acid
• PubChem CID: 122065991
• Molecular Formula: C₁₆H₁₉F₂NO₃
• Molecular Weight: 311.33 g/mol
• Exact Mass: 311.13
• IUPAC Name: 3-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-2-methyl-3-oxopropanoic acid
• SMILES: CC(C(=O)O)C(=O)N1CCC(Cc2ccc(F)c(F)c2)CC1
• InChI: InChI=1S/C16H19F2NO3/c1-10(16(21)22)15(20)19-6-4-11(5-7-19)8-12-2-3-13(17)14(18)9-12/h2-3,9-11H,4-8H2,1H3,(H,21,22)
• InChIKey: HTGPXCVIEBFAHX-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	311.33
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-2-methyl-3-oxopropanoic acid?

The IUPAC name of 3-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-2-methyl-3-oxopropanoic acid (CID 122065991) is 3-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-2-methyl-3-oxopropanoic acid.

What is the SMILES notation for 3-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-2-methyl-3-oxopropanoic acid?

The canonical SMILES for 3-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)N1CCC(Cc2ccc(F)c(F)c2)CC1.

What is the InChIKey of 3-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-2-methyl-3-oxopropanoic acid?

The InChIKey is HTGPXCVIEBFAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO3/c1-10(16(21)22)15(20)19-6-4-11(5-7-19)8-12-2-3-13(17)14(18)9-12/h2-3,9-11H,4-8H2,1H3,(H,21,22).

What are the key properties of 3-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-2-methyl-3-oxopropanoic acid?

3-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-2-methyl-3-oxopropanoic acid has a molecular weight of 311.33 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 122065991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122065991 — identifiers, structure, computed properties (public domain)

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