1-hydroxypyrrolidine-2,5-dione;12-[(2,2,2-trifluoroacetyl)amino]dodecanoic acid

C18H29F3N2O6 — CID 162167221

IUPAC1-hydroxypyrrolidine-2,5-dione;12-[(2,2,2-trifluoroacetyl)amino]dodecanoic acid
SMILESO=C(O)CCCCCCCCCCCNC(=O)C(F)(F)F.O=C1CCC(=O)N1O
InChIInChI=1S/C14H24F3NO3.C4H5NO3/c15-14(16,17)13(21)18-11-9-7-5-3-1-2-4-6-8-10-12(19)20;6-3-1-2-4(7)5(3)8/h1-11H2,(H,18,21)(H,19,20);8H,1-2H2
InChIKeyZNHGMKIUGNUNFW-UHFFFAOYSA-N
MW426.43 g/mol
LogP3.18
Rot. Bonds12

About 1-hydroxypyrrolidine-2,5-dione;12-[(2,2,2-trifluoroacetyl)amino]dodecanoic acid

1-hydroxypyrrolidine-2,5-dione;12-[(2,2,2-trifluoroacetyl)amino]dodecanoic acid (PubChem CID 162167221) has the molecular formula C18H29F3N2O6 and a molecular weight of 426.43 g/mol. Its IUPAC name is 1-hydroxypyrrolidine-2,5-dione;12-[(2,2,2-trifluoroacetyl)amino]dodecanoic acid.

Molecular Properties

Compound Name1-hydroxypyrrolidine-2,5-dione;12-[(2,2,2-trifluoroacetyl)amino]dodecanoic acid
PubChem CID162167221
Molecular FormulaC18H29F3N2O6
Molecular Weight426.43 g/mol
Exact Mass426.20
IUPAC Name1-hydroxypyrrolidine-2,5-dione;12-[(2,2,2-trifluoroacetyl)amino]dodecanoic acid
SMILESO=C(O)CCCCCCCCCCCNC(=O)C(F)(F)F.O=C1CCC(=O)N1O
InChIInChI=1S/C14H24F3NO3.C4H5NO3/c15-14(16,17)13(21)18-11-9-7-5-3-1-2-4-6-8-10-12(19)20;6-3-1-2-4(7)5(3)8/h1-11H2,(H,18,21)(H,19,20);8H,1-2H2
InChIKeyZNHGMKIUGNUNFW-UHFFFAOYSA-N
XLogP3.18
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxypyrrolidine-2,5-dione;12-[(2,2,2-trifluoroacetyl)amino]dodecanoic acid?
The IUPAC name of 1-hydroxypyrrolidine-2,5-dione;12-[(2,2,2-trifluoroacetyl)amino]dodecanoic acid (CID 162167221) is 1-hydroxypyrrolidine-2,5-dione;12-[(2,2,2-trifluoroacetyl)amino]dodecanoic acid.
What is the SMILES notation for 1-hydroxypyrrolidine-2,5-dione;12-[(2,2,2-trifluoroacetyl)amino]dodecanoic acid?
The canonical SMILES for 1-hydroxypyrrolidine-2,5-dione;12-[(2,2,2-trifluoroacetyl)amino]dodecanoic acid is O=C(O)CCCCCCCCCCCNC(=O)C(F)(F)F.O=C1CCC(=O)N1O.
What is the InChIKey of 1-hydroxypyrrolidine-2,5-dione;12-[(2,2,2-trifluoroacetyl)amino]dodecanoic acid?
The InChIKey is ZNHGMKIUGNUNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3NO3.C4H5NO3/c15-14(16,17)13(21)18-11-9-7-5-3-1-2-4-6-8-10-12(19)20;6-3-1-2-4(7)5(3)8/h1-11H2,(H,18,21)(H,19,20);8H,1-2H2.
What are the key properties of 1-hydroxypyrrolidine-2,5-dione;12-[(2,2,2-trifluoroacetyl)amino]dodecanoic acid?
1-hydroxypyrrolidine-2,5-dione;12-[(2,2,2-trifluoroacetyl)amino]dodecanoic acid has a molecular weight of 426.43 g/mol, XLogP of 3.18, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxypyrrolidine-2,5-dione;12-[(2,2,2-trifluoroacetyl)amino]dodecanoic acid is sourced from PubChem (CID 162167221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).