1-[2-[(E)-pent-3-enoyl]pyrrolidin-1-yl]propane-1,2-dione

C12H17NO3 — CID 20647194

IUPAC1-[2-[(E)-pent-3-enoyl]pyrrolidin-1-yl]propane-1,2-dione
SMILESC/C=C/CC(=O)C1CCCN1C(=O)C(C)=O
InChIInChI=1S/C12H17NO3/c1-3-4-7-11(15)10-6-5-8-13(10)12(16)9(2)14/h3-4,10H,5-8H2,1-2H3/b4-3+
InChIKeyIZBJYWRYVUYJPS-ONEGZZNKSA-N
MW223.27 g/mol
LogP1.10
Rot. Bonds4

About 1-[2-[(E)-pent-3-enoyl]pyrrolidin-1-yl]propane-1,2-dione

1-[2-[(E)-pent-3-enoyl]pyrrolidin-1-yl]propane-1,2-dione (PubChem CID 20647194) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 1-[2-[(E)-pent-3-enoyl]pyrrolidin-1-yl]propane-1,2-dione.

Molecular Properties

Compound Name1-[2-[(E)-pent-3-enoyl]pyrrolidin-1-yl]propane-1,2-dione
PubChem CID20647194
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name1-[2-[(E)-pent-3-enoyl]pyrrolidin-1-yl]propane-1,2-dione
SMILESC/C=C/CC(=O)C1CCCN1C(=O)C(C)=O
InChIInChI=1S/C12H17NO3/c1-3-4-7-11(15)10-6-5-8-13(10)12(16)9(2)14/h3-4,10H,5-8H2,1-2H3/b4-3+
InChIKeyIZBJYWRYVUYJPS-ONEGZZNKSA-N
XLogP1.10
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-But-3-enoylpyrrolidin-1-yl)propane-1,2-dione
CID 20647193
Tert-butyl 2-but-3-enoylpyrrolidine-1-carboxylate
CID 20647197
3,3-Dimethyl-1-(2-pent-4-enoylpyrrolidinyl)pentane-1,2-dione
CID 22257788
(2S)-1-[(2S,4S)-2-acetyl-4-methylpyrrolidin-1-yl]-2-methylpent-4-en-1-one
CID 58215025
1-[(2S)-2-propanoylpyrrolidin-1-yl]but-3-ene-1,2-dione
CID 58979645
1-[(3S)-2-acetyl-2-azaspiro[4.4]non-7-en-3-yl]ethanone
CID 67561746
1-(2-Acetyl-4-methylpyrrolidin-1-yl)-2-methylpent-4-en-1-one
CID 67960914
1-[(Z)-hept-2-enyl]-5-[(E)-3-oxooct-1-enyl]pyrrolidin-2-one
CID 68235764
1-(1-Octadec-9-enoyl-2,5-dihydropyrrol-2-yl)octadec-9-en-1-one;propane
CID 69626599
(Z)-1-[1-[(Z)-octadec-9-enoyl]-2,5-dihydropyrrol-2-yl]octadec-9-en-1-one;propane
CID 69626786
1-(2-Acetyl-2-azaspiro[4.4]non-7-en-3-yl)ethanone
CID 77314104
(E)-1-[(2S)-2-acetylpyrrolidin-1-yl]pent-2-en-1-one
CID 88976973

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(E)-pent-3-enoyl]pyrrolidin-1-yl]propane-1,2-dione?
The IUPAC name of 1-[2-[(E)-pent-3-enoyl]pyrrolidin-1-yl]propane-1,2-dione (CID 20647194) is 1-[2-[(E)-pent-3-enoyl]pyrrolidin-1-yl]propane-1,2-dione.
What is the SMILES notation for 1-[2-[(E)-pent-3-enoyl]pyrrolidin-1-yl]propane-1,2-dione?
The canonical SMILES for 1-[2-[(E)-pent-3-enoyl]pyrrolidin-1-yl]propane-1,2-dione is C/C=C/CC(=O)C1CCCN1C(=O)C(C)=O.
What is the InChIKey of 1-[2-[(E)-pent-3-enoyl]pyrrolidin-1-yl]propane-1,2-dione?
The InChIKey is IZBJYWRYVUYJPS-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H17NO3/c1-3-4-7-11(15)10-6-5-8-13(10)12(16)9(2)14/h3-4,10H,5-8H2,1-2H3/b4-3+.
What are the key properties of 1-[2-[(E)-pent-3-enoyl]pyrrolidin-1-yl]propane-1,2-dione?
1-[2-[(E)-pent-3-enoyl]pyrrolidin-1-yl]propane-1,2-dione has a molecular weight of 223.27 g/mol, XLogP of 1.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(E)-pent-3-enoyl]pyrrolidin-1-yl]propane-1,2-dione is sourced from PubChem (CID 20647194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).