1-[3-[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]prop-2-ynyl]pyrrolidine-2,5-dione

C13H19N2O2+ — CID 67920542

IUPAC1-[3-[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]prop-2-ynyl]pyrrolidine-2,5-dione
SMILESC[N+]1(C)CCC[C@H]1C#CCN1C(=O)CCC1=O
InChIInChI=1S/C13H19N2O2/c1-15(2)10-4-6-11(15)5-3-9-14-12(16)7-8-13(14)17/h11H,4,6-10H2,1-2H3/q+1/t11-/m1/s1
InChIKeySBLOJCNDHZLPPX-LLVKDONJSA-N
MW235.31 g/mol
LogP0.38
Rot. Bonds1

About 1-[3-[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]prop-2-ynyl]pyrrolidine-2,5-dione

1-[3-[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]prop-2-ynyl]pyrrolidine-2,5-dione (PubChem CID 67920542) has the molecular formula C13H19N2O2+ and a molecular weight of 235.31 g/mol. Its IUPAC name is 1-[3-[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]prop-2-ynyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[3-[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]prop-2-ynyl]pyrrolidine-2,5-dione
PubChem CID67920542
Molecular FormulaC13H19N2O2+
Molecular Weight235.31 g/mol
Exact Mass235.14
IUPAC Name1-[3-[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]prop-2-ynyl]pyrrolidine-2,5-dione
SMILESC[N+]1(C)CCC[C@H]1C#CCN1C(=O)CCC1=O
InChIInChI=1S/C13H19N2O2/c1-15(2)10-4-6-11(15)5-3-9-14-12(16)7-8-13(14)17/h11H,4,6-10H2,1-2H3/q+1/t11-/m1/s1
InChIKeySBLOJCNDHZLPPX-LLVKDONJSA-N
XLogP0.38
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]prop-2-ynyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[3-[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]prop-2-ynyl]pyrrolidine-2,5-dione (CID 67920542) is 1-[3-[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]prop-2-ynyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[3-[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]prop-2-ynyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[3-[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]prop-2-ynyl]pyrrolidine-2,5-dione is C[N+]1(C)CCC[C@H]1C#CCN1C(=O)CCC1=O.
What is the InChIKey of 1-[3-[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]prop-2-ynyl]pyrrolidine-2,5-dione?
The InChIKey is SBLOJCNDHZLPPX-LLVKDONJSA-N. The full InChI is InChI=1S/C13H19N2O2/c1-15(2)10-4-6-11(15)5-3-9-14-12(16)7-8-13(14)17/h11H,4,6-10H2,1-2H3/q+1/t11-/m1/s1.
What are the key properties of 1-[3-[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]prop-2-ynyl]pyrrolidine-2,5-dione?
1-[3-[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]prop-2-ynyl]pyrrolidine-2,5-dione has a molecular weight of 235.31 g/mol, XLogP of 0.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]prop-2-ynyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 67920542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).