(2,5-dioxopyrrolidin-1-yl) (2S)-2-acetamidohexanoate

C12H18N2O5 — CID 51340331

IUPAC(2,5-dioxopyrrolidin-1-yl) (2S)-2-acetamidohexanoate
SMILESCCCC[C@H](NC(C)=O)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C12H18N2O5/c1-3-4-5-9(13-8(2)15)12(18)19-14-10(16)6-7-11(14)17/h9H,3-7H2,1-2H3,(H,13,15)/t9-/m0/s1
InChIKeyNATYVWYKUUOONO-VIFPVBQESA-N
MW270.28 g/mol
LogP0.29
Rot. Bonds6

About (2,5-dioxopyrrolidin-1-yl) (2S)-2-acetamidohexanoate

(2,5-dioxopyrrolidin-1-yl) (2S)-2-acetamidohexanoate (PubChem CID 51340331) has the molecular formula C12H18N2O5 and a molecular weight of 270.28 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (2S)-2-acetamidohexanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) (2S)-2-acetamidohexanoate
PubChem CID51340331
Molecular FormulaC12H18N2O5
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Name(2,5-dioxopyrrolidin-1-yl) (2S)-2-acetamidohexanoate
SMILESCCCC[C@H](NC(C)=O)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C12H18N2O5/c1-3-4-5-9(13-8(2)15)12(18)19-14-10(16)6-7-11(14)17/h9H,3-7H2,1-2H3,(H,13,15)/t9-/m0/s1
InChIKeyNATYVWYKUUOONO-VIFPVBQESA-N
XLogP0.29
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-acetamidohexanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2S)-2-acetamidohexanoate (CID 51340331) is (2,5-dioxopyrrolidin-1-yl) (2S)-2-acetamidohexanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (2S)-2-acetamidohexanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (2S)-2-acetamidohexanoate is CCCC[C@H](NC(C)=O)C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (2S)-2-acetamidohexanoate?
The InChIKey is NATYVWYKUUOONO-VIFPVBQESA-N. The full InChI is InChI=1S/C12H18N2O5/c1-3-4-5-9(13-8(2)15)12(18)19-14-10(16)6-7-11(14)17/h9H,3-7H2,1-2H3,(H,13,15)/t9-/m0/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) (2S)-2-acetamidohexanoate?
(2,5-dioxopyrrolidin-1-yl) (2S)-2-acetamidohexanoate has a molecular weight of 270.28 g/mol, XLogP of 0.29, 6 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) (2S)-2-acetamidohexanoate is sourced from PubChem (CID 51340331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).