(2,5-dioxopyrrolidin-1-yl) 12-[(2,2,2-trifluoroacetyl)amino]dodecanoate

C18H27F3N2O5 — CID 21043577

IUPAC(2,5-dioxopyrrolidin-1-yl) 12-[(2,2,2-trifluoroacetyl)amino]dodecanoate
SMILESO=C(CCCCCCCCCCCNC(=O)C(F)(F)F)ON1C(=O)CCC1=O
InChIInChI=1S/C18H27F3N2O5/c19-18(20,21)17(27)22-13-9-7-5-3-1-2-4-6-8-10-16(26)28-23-14(24)11-12-15(23)25/h1-13H2,(H,22,27)
InChIKeyQDZHFXRRDGXWLS-UHFFFAOYSA-N
MW408.42 g/mol
LogP3.17
Rot. Bonds13

About (2,5-dioxopyrrolidin-1-yl) 12-[(2,2,2-trifluoroacetyl)amino]dodecanoate

(2,5-dioxopyrrolidin-1-yl) 12-[(2,2,2-trifluoroacetyl)amino]dodecanoate (PubChem CID 21043577) has the molecular formula C18H27F3N2O5 and a molecular weight of 408.42 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 12-[(2,2,2-trifluoroacetyl)amino]dodecanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 12-[(2,2,2-trifluoroacetyl)amino]dodecanoate
PubChem CID21043577
Molecular FormulaC18H27F3N2O5
Molecular Weight408.42 g/mol
Exact Mass408.19
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 12-[(2,2,2-trifluoroacetyl)amino]dodecanoate
SMILESO=C(CCCCCCCCCCCNC(=O)C(F)(F)F)ON1C(=O)CCC1=O
InChIInChI=1S/C18H27F3N2O5/c19-18(20,21)17(27)22-13-9-7-5-3-1-2-4-6-8-10-16(26)28-23-14(24)11-12-15(23)25/h1-13H2,(H,22,27)
InChIKeyQDZHFXRRDGXWLS-UHFFFAOYSA-N
XLogP3.17
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,5-Dioxopyrrolidin-1-YL 6-(2,2,2-trifluoroacetamido)hexanoate
CID 3491715
(2,5-Dioxopyrrolidin-1-yl) 6-[3-(3,3,4,4,5,5,6,6,6-nonafluorohexyldisulfanyl)propanoylamino]hexanoate
CID 11365376
(2,5-dioxopyrrolidin-1-yl) (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 87634833
MFCO-C6-NHS ester
CID 90294373
(2,5-Dioxopyrrolidin-1-yl) 6-[(2,2,2-trifluoroacetyl)amino]hexanoate;ethane
CID 144774365
(2,5-Dioxopyrrolidin-1-yl) 6-[(1-fluorocyclooctanecarbonyl)amino]hexanoate
CID 145744730
(2,5-Dioxopyrrolidin-1-yl) 6-[(2,2,2-trifluoroacetyl)amino]hexanoate;6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
CID 157755461
(2,5-Dioxopyrrolidin-1-yl) 12-[(2,2,2-trifluoroacetyl)amino]dodecanoate;12-[(2,2,2-trifluoroacetyl)amino]dodecanoic acid
CID 160847496
(2,5-Dioxopyrrolidin-1-yl) 12-[(2,2,2-trifluoroacetyl)amino]dodecanoate;10-[(2,2,2-trifluoroacetyl)amino]decanoic acid
CID 161558536
(2,5-Dioxopyrrolidin-1-yl) 6-[(2,2,2-trifluoroacetyl)oxyamino]hexanoate
CID 101202818
1-Hydroxypyrrolidine-2,5-dione;12-[(2,2,2-trifluoroacetyl)amino]dodecanoic acid
CID 162167221
(2,5-Dioxopyrrolidin-1-yl) 6-acetamidohexanoate
CID 22950254

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 12-[(2,2,2-trifluoroacetyl)amino]dodecanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 12-[(2,2,2-trifluoroacetyl)amino]dodecanoate (CID 21043577) is (2,5-dioxopyrrolidin-1-yl) 12-[(2,2,2-trifluoroacetyl)amino]dodecanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 12-[(2,2,2-trifluoroacetyl)amino]dodecanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 12-[(2,2,2-trifluoroacetyl)amino]dodecanoate is O=C(CCCCCCCCCCCNC(=O)C(F)(F)F)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 12-[(2,2,2-trifluoroacetyl)amino]dodecanoate?
The InChIKey is QDZHFXRRDGXWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N2O5/c19-18(20,21)17(27)22-13-9-7-5-3-1-2-4-6-8-10-16(26)28-23-14(24)11-12-15(23)25/h1-13H2,(H,22,27).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 12-[(2,2,2-trifluoroacetyl)amino]dodecanoate?
(2,5-dioxopyrrolidin-1-yl) 12-[(2,2,2-trifluoroacetyl)amino]dodecanoate has a molecular weight of 408.42 g/mol, XLogP of 3.17, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 12-[(2,2,2-trifluoroacetyl)amino]dodecanoate is sourced from PubChem (CID 21043577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).