(2,5-dioxopyrrolidin-1-yl) 2,6-diacetamidohexanoate

C14H21N3O6 — CID 59434220

IUPAC(2,5-dioxopyrrolidin-1-yl) 2,6-diacetamidohexanoate
SMILESCC(=O)NCCCCC(NC(C)=O)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C14H21N3O6/c1-9(18)15-8-4-3-5-11(16-10(2)19)14(22)23-17-12(20)6-7-13(17)21/h11H,3-8H2,1-2H3,(H,15,18)(H,16,19)
InChIKeyLATUYRINCRWMKQ-UHFFFAOYSA-N
MW327.34 g/mol
LogP-0.60
Rot. Bonds8

About (2,5-dioxopyrrolidin-1-yl) 2,6-diacetamidohexanoate

(2,5-dioxopyrrolidin-1-yl) 2,6-diacetamidohexanoate (PubChem CID 59434220) has the molecular formula C14H21N3O6 and a molecular weight of 327.34 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2,6-diacetamidohexanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2,6-diacetamidohexanoate
PubChem CID59434220
Molecular FormulaC14H21N3O6
Molecular Weight327.34 g/mol
Exact Mass327.14
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2,6-diacetamidohexanoate
SMILESCC(=O)NCCCCC(NC(C)=O)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C14H21N3O6/c1-9(18)15-8-4-3-5-11(16-10(2)19)14(22)23-17-12(20)6-7-13(17)21/h11H,3-8H2,1-2H3,(H,15,18)(H,16,19)
InChIKeyLATUYRINCRWMKQ-UHFFFAOYSA-N
XLogP-0.60
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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) 2,6-diacetamidohexanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2,6-diacetamidohexanoate (CID 59434220) is (2,5-dioxopyrrolidin-1-yl) 2,6-diacetamidohexanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2,6-diacetamidohexanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2,6-diacetamidohexanoate is CC(=O)NCCCCC(NC(C)=O)C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2,6-diacetamidohexanoate?
The InChIKey is LATUYRINCRWMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O6/c1-9(18)15-8-4-3-5-11(16-10(2)19)14(22)23-17-12(20)6-7-13(17)21/h11H,3-8H2,1-2H3,(H,15,18)(H,16,19).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2,6-diacetamidohexanoate?
(2,5-dioxopyrrolidin-1-yl) 2,6-diacetamidohexanoate has a molecular weight of 327.34 g/mol, XLogP of -0.60, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2,6-diacetamidohexanoate is sourced from PubChem (CID 59434220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).