3,3,3-trifluoro-2-[[1-(3-oxopentanoyl)piperidin-2-yl]methyl]propanoic acid

C14H20F3NO4 — CID 59675987

IUPAC3,3,3-trifluoro-2-[[1-(3-oxopentanoyl)piperidin-2-yl]methyl]propanoic acid
SMILESCCC(=O)CC(=O)N1CCCCC1CC(C(=O)O)C(F)(F)F
InChIInChI=1S/C14H20F3NO4/c1-2-10(19)8-12(20)18-6-4-3-5-9(18)7-11(13(21)22)14(15,16)17/h9,11H,2-8H2,1H3,(H,21,22)
InChIKeyGNEGUKAVJKOETG-UHFFFAOYSA-N
MW323.31 g/mol
LogP2.39
Rot. Bonds6

About 3,3,3-trifluoro-2-[[1-(3-oxopentanoyl)piperidin-2-yl]methyl]propanoic acid

3,3,3-trifluoro-2-[[1-(3-oxopentanoyl)piperidin-2-yl]methyl]propanoic acid (PubChem CID 59675987) has the molecular formula C14H20F3NO4 and a molecular weight of 323.31 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[1-(3-oxopentanoyl)piperidin-2-yl]methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[1-(3-oxopentanoyl)piperidin-2-yl]methyl]propanoic acid
PubChem CID59675987
Molecular FormulaC14H20F3NO4
Molecular Weight323.31 g/mol
Exact Mass323.13
IUPAC Name3,3,3-trifluoro-2-[[1-(3-oxopentanoyl)piperidin-2-yl]methyl]propanoic acid
SMILESCCC(=O)CC(=O)N1CCCCC1CC(C(=O)O)C(F)(F)F
InChIInChI=1S/C14H20F3NO4/c1-2-10(19)8-12(20)18-6-4-3-5-9(18)7-11(13(21)22)14(15,16)17/h9,11H,2-8H2,1H3,(H,21,22)
InChIKeyGNEGUKAVJKOETG-UHFFFAOYSA-N
XLogP2.39
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[1-(3-oxopentanoyl)piperidin-2-yl]methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[[1-(3-oxopentanoyl)piperidin-2-yl]methyl]propanoic acid (CID 59675987) is 3,3,3-trifluoro-2-[[1-(3-oxopentanoyl)piperidin-2-yl]methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[[1-(3-oxopentanoyl)piperidin-2-yl]methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[[1-(3-oxopentanoyl)piperidin-2-yl]methyl]propanoic acid is CCC(=O)CC(=O)N1CCCCC1CC(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[1-(3-oxopentanoyl)piperidin-2-yl]methyl]propanoic acid?
The InChIKey is GNEGUKAVJKOETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NO4/c1-2-10(19)8-12(20)18-6-4-3-5-9(18)7-11(13(21)22)14(15,16)17/h9,11H,2-8H2,1H3,(H,21,22).
What are the key properties of 3,3,3-trifluoro-2-[[1-(3-oxopentanoyl)piperidin-2-yl]methyl]propanoic acid?
3,3,3-trifluoro-2-[[1-(3-oxopentanoyl)piperidin-2-yl]methyl]propanoic acid has a molecular weight of 323.31 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[1-(3-oxopentanoyl)piperidin-2-yl]methyl]propanoic acid is sourced from PubChem (CID 59675987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).