1-[(2S)-2-propanoylpyrrolidin-1-yl]but-3-ene-1,2-dione

C11H15NO3 — CID 58979645

IUPAC1-[(2S)-2-propanoylpyrrolidin-1-yl]but-3-ene-1,2-dione
SMILESC=CC(=O)C(=O)N1CCC[C@H]1C(=O)CC
InChIInChI=1S/C11H15NO3/c1-3-9(13)8-6-5-7-12(8)11(15)10(14)4-2/h4,8H,2-3,5-7H2,1H3/t8-/m0/s1
InChIKeyVDESZFBUUYGTKK-QMMMGPOBSA-N
MW209.24 g/mol
LogP0.71
Rot. Bonds4

About 1-[(2S)-2-propanoylpyrrolidin-1-yl]but-3-ene-1,2-dione

1-[(2S)-2-propanoylpyrrolidin-1-yl]but-3-ene-1,2-dione (PubChem CID 58979645) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is 1-[(2S)-2-propanoylpyrrolidin-1-yl]but-3-ene-1,2-dione.

Molecular Properties

Compound Name1-[(2S)-2-propanoylpyrrolidin-1-yl]but-3-ene-1,2-dione
PubChem CID58979645
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Name1-[(2S)-2-propanoylpyrrolidin-1-yl]but-3-ene-1,2-dione
SMILESC=CC(=O)C(=O)N1CCC[C@H]1C(=O)CC
InChIInChI=1S/C11H15NO3/c1-3-9(13)8-6-5-7-12(8)11(15)10(14)4-2/h4,8H,2-3,5-7H2,1H3/t8-/m0/s1
InChIKeyVDESZFBUUYGTKK-QMMMGPOBSA-N
XLogP0.71
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-propanoylpyrrolidin-1-yl]but-3-ene-1,2-dione?
The IUPAC name of 1-[(2S)-2-propanoylpyrrolidin-1-yl]but-3-ene-1,2-dione (CID 58979645) is 1-[(2S)-2-propanoylpyrrolidin-1-yl]but-3-ene-1,2-dione.
What is the SMILES notation for 1-[(2S)-2-propanoylpyrrolidin-1-yl]but-3-ene-1,2-dione?
The canonical SMILES for 1-[(2S)-2-propanoylpyrrolidin-1-yl]but-3-ene-1,2-dione is C=CC(=O)C(=O)N1CCC[C@H]1C(=O)CC.
What is the InChIKey of 1-[(2S)-2-propanoylpyrrolidin-1-yl]but-3-ene-1,2-dione?
The InChIKey is VDESZFBUUYGTKK-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H15NO3/c1-3-9(13)8-6-5-7-12(8)11(15)10(14)4-2/h4,8H,2-3,5-7H2,1H3/t8-/m0/s1.
What are the key properties of 1-[(2S)-2-propanoylpyrrolidin-1-yl]but-3-ene-1,2-dione?
1-[(2S)-2-propanoylpyrrolidin-1-yl]but-3-ene-1,2-dione has a molecular weight of 209.24 g/mol, XLogP of 0.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-propanoylpyrrolidin-1-yl]but-3-ene-1,2-dione is sourced from PubChem (CID 58979645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).