[(3S)-1-(2-chloro-2-oxoethyl)-2,5-dioxopyrrolidin-3-yl] acetate

C8H8ClNO5 — CID 14097836

IUPAC[(3S)-1-(2-chloro-2-oxoethyl)-2,5-dioxopyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@H]1CC(=O)N(CC(=O)Cl)C1=O
InChIInChI=1S/C8H8ClNO5/c1-4(11)15-5-2-7(13)10(8(5)14)3-6(9)12/h5H,2-3H2,1H3/t5-/m0/s1
InChIKeyDXERMFDRGZAWEW-YFKPBYRVSA-N
MW233.61 g/mol
LogP-0.56
Rot. Bonds3

About [(3S)-1-(2-chloro-2-oxoethyl)-2,5-dioxopyrrolidin-3-yl] acetate

[(3S)-1-(2-chloro-2-oxoethyl)-2,5-dioxopyrrolidin-3-yl] acetate (PubChem CID 14097836) has the molecular formula C8H8ClNO5 and a molecular weight of 233.61 g/mol. Its IUPAC name is [(3S)-1-(2-chloro-2-oxoethyl)-2,5-dioxopyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(3S)-1-(2-chloro-2-oxoethyl)-2,5-dioxopyrrolidin-3-yl] acetate
PubChem CID14097836
Molecular FormulaC8H8ClNO5
Molecular Weight233.61 g/mol
Exact Mass233.01
IUPAC Name[(3S)-1-(2-chloro-2-oxoethyl)-2,5-dioxopyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@H]1CC(=O)N(CC(=O)Cl)C1=O
InChIInChI=1S/C8H8ClNO5/c1-4(11)15-5-2-7(13)10(8(5)14)3-6(9)12/h5H,2-3H2,1H3/t5-/m0/s1
InChIKeyDXERMFDRGZAWEW-YFKPBYRVSA-N
XLogP-0.56
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.61
LogP ≤ 5-0.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(2-chloro-2-oxoethyl)-2,5-dioxopyrrolidin-3-yl] acetate?
The IUPAC name of [(3S)-1-(2-chloro-2-oxoethyl)-2,5-dioxopyrrolidin-3-yl] acetate (CID 14097836) is [(3S)-1-(2-chloro-2-oxoethyl)-2,5-dioxopyrrolidin-3-yl] acetate.
What is the SMILES notation for [(3S)-1-(2-chloro-2-oxoethyl)-2,5-dioxopyrrolidin-3-yl] acetate?
The canonical SMILES for [(3S)-1-(2-chloro-2-oxoethyl)-2,5-dioxopyrrolidin-3-yl] acetate is CC(=O)O[C@H]1CC(=O)N(CC(=O)Cl)C1=O.
What is the InChIKey of [(3S)-1-(2-chloro-2-oxoethyl)-2,5-dioxopyrrolidin-3-yl] acetate?
The InChIKey is DXERMFDRGZAWEW-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H8ClNO5/c1-4(11)15-5-2-7(13)10(8(5)14)3-6(9)12/h5H,2-3H2,1H3/t5-/m0/s1.
What are the key properties of [(3S)-1-(2-chloro-2-oxoethyl)-2,5-dioxopyrrolidin-3-yl] acetate?
[(3S)-1-(2-chloro-2-oxoethyl)-2,5-dioxopyrrolidin-3-yl] acetate has a molecular weight of 233.61 g/mol, XLogP of -0.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(2-chloro-2-oxoethyl)-2,5-dioxopyrrolidin-3-yl] acetate is sourced from PubChem (CID 14097836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).