(2,5-dioxopyrrolidin-1-yl) (2S)-2,6-bis[(2,2,2-trifluoroacetyl)oxyamino]hexanoate

C14H15F6N3O8 — CID 11476864

IUPAC(2,5-dioxopyrrolidin-1-yl) (2S)-2,6-bis[(2,2,2-trifluoroacetyl)oxyamino]hexanoate
SMILESO=C(ON1C(=O)CCC1=O)[C@H](CCCCNOC(=O)C(F)(F)F)NOC(=O)C(F)(F)F
InChIInChI=1S/C14H15F6N3O8/c15-13(16,17)11(27)29-21-6-2-1-3-7(22-30-12(28)14(18,19)20)10(26)31-23-8(24)4-5-9(23)25/h7,21-22H,1-6H2/t7-/m0/s1
InChIKeySMRASIHZHBBQOW-ZETCQYMHSA-N
MW467.28 g/mol
LogP0.35
Rot. Bonds10

About (2,5-dioxopyrrolidin-1-yl) (2S)-2,6-bis[(2,2,2-trifluoroacetyl)oxyamino]hexanoate

(2,5-dioxopyrrolidin-1-yl) (2S)-2,6-bis[(2,2,2-trifluoroacetyl)oxyamino]hexanoate (PubChem CID 11476864) has the molecular formula C14H15F6N3O8 and a molecular weight of 467.28 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (2S)-2,6-bis[(2,2,2-trifluoroacetyl)oxyamino]hexanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) (2S)-2,6-bis[(2,2,2-trifluoroacetyl)oxyamino]hexanoate
PubChem CID11476864
Molecular FormulaC14H15F6N3O8
Molecular Weight467.28 g/mol
Exact Mass467.08
IUPAC Name(2,5-dioxopyrrolidin-1-yl) (2S)-2,6-bis[(2,2,2-trifluoroacetyl)oxyamino]hexanoate
SMILESO=C(ON1C(=O)CCC1=O)[C@H](CCCCNOC(=O)C(F)(F)F)NOC(=O)C(F)(F)F
InChIInChI=1S/C14H15F6N3O8/c15-13(16,17)11(27)29-21-6-2-1-3-7(22-30-12(28)14(18,19)20)10(26)31-23-8(24)4-5-9(23)25/h7,21-22H,1-6H2/t7-/m0/s1
InChIKeySMRASIHZHBBQOW-ZETCQYMHSA-N
XLogP0.35
TPSA140.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.28
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2S)-2,6-bis[(2,2,2-trifluoroacetyl)oxyamino]hexanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2S)-2,6-bis[(2,2,2-trifluoroacetyl)oxyamino]hexanoate (CID 11476864) is (2,5-dioxopyrrolidin-1-yl) (2S)-2,6-bis[(2,2,2-trifluoroacetyl)oxyamino]hexanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (2S)-2,6-bis[(2,2,2-trifluoroacetyl)oxyamino]hexanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (2S)-2,6-bis[(2,2,2-trifluoroacetyl)oxyamino]hexanoate is O=C(ON1C(=O)CCC1=O)[C@H](CCCCNOC(=O)C(F)(F)F)NOC(=O)C(F)(F)F.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (2S)-2,6-bis[(2,2,2-trifluoroacetyl)oxyamino]hexanoate?
The InChIKey is SMRASIHZHBBQOW-ZETCQYMHSA-N. The full InChI is InChI=1S/C14H15F6N3O8/c15-13(16,17)11(27)29-21-6-2-1-3-7(22-30-12(28)14(18,19)20)10(26)31-23-8(24)4-5-9(23)25/h7,21-22H,1-6H2/t7-/m0/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) (2S)-2,6-bis[(2,2,2-trifluoroacetyl)oxyamino]hexanoate?
(2,5-dioxopyrrolidin-1-yl) (2S)-2,6-bis[(2,2,2-trifluoroacetyl)oxyamino]hexanoate has a molecular weight of 467.28 g/mol, XLogP of 0.35, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) (2S)-2,6-bis[(2,2,2-trifluoroacetyl)oxyamino]hexanoate is sourced from PubChem (CID 11476864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).