[(2S)-1-acetyl-5-oxo-2H-pyrrol-2-yl] acetate

C8H9NO4 — CID 11019519

IUPAC[(2S)-1-acetyl-5-oxo-2H-pyrrol-2-yl] acetate
SMILESCC(=O)O[C@H]1C=CC(=O)N1C(C)=O
InChIInChI=1S/C8H9NO4/c1-5(10)9-7(12)3-4-8(9)13-6(2)11/h3-4,8H,1-2H3/t8-/m0/s1
InChIKeyIOYQGMFWPBBRBZ-QMMMGPOBSA-N
MW183.16 g/mol
LogP-0.18
Rot. Bonds1

About [(2S)-1-acetyl-5-oxo-2H-pyrrol-2-yl] acetate

[(2S)-1-acetyl-5-oxo-2H-pyrrol-2-yl] acetate (PubChem CID 11019519) has the molecular formula C8H9NO4 and a molecular weight of 183.16 g/mol. Its IUPAC name is [(2S)-1-acetyl-5-oxo-2H-pyrrol-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-1-acetyl-5-oxo-2H-pyrrol-2-yl] acetate
PubChem CID11019519
Molecular FormulaC8H9NO4
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Name[(2S)-1-acetyl-5-oxo-2H-pyrrol-2-yl] acetate
SMILESCC(=O)O[C@H]1C=CC(=O)N1C(C)=O
InChIInChI=1S/C8H9NO4/c1-5(10)9-7(12)3-4-8(9)13-6(2)11/h3-4,8H,1-2H3/t8-/m0/s1
InChIKeyIOYQGMFWPBBRBZ-QMMMGPOBSA-N
XLogP-0.18
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-acetyl-5-oxo-2H-pyrrol-2-yl] acetate?
The IUPAC name of [(2S)-1-acetyl-5-oxo-2H-pyrrol-2-yl] acetate (CID 11019519) is [(2S)-1-acetyl-5-oxo-2H-pyrrol-2-yl] acetate.
What is the SMILES notation for [(2S)-1-acetyl-5-oxo-2H-pyrrol-2-yl] acetate?
The canonical SMILES for [(2S)-1-acetyl-5-oxo-2H-pyrrol-2-yl] acetate is CC(=O)O[C@H]1C=CC(=O)N1C(C)=O.
What is the InChIKey of [(2S)-1-acetyl-5-oxo-2H-pyrrol-2-yl] acetate?
The InChIKey is IOYQGMFWPBBRBZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H9NO4/c1-5(10)9-7(12)3-4-8(9)13-6(2)11/h3-4,8H,1-2H3/t8-/m0/s1.
What are the key properties of [(2S)-1-acetyl-5-oxo-2H-pyrrol-2-yl] acetate?
[(2S)-1-acetyl-5-oxo-2H-pyrrol-2-yl] acetate has a molecular weight of 183.16 g/mol, XLogP of -0.18, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-acetyl-5-oxo-2H-pyrrol-2-yl] acetate is sourced from PubChem (CID 11019519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).