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

C13H18N2O2 — CID 67920513

IUPAC1-[3-[(2S)-1-methylpiperidin-2-yl]prop-2-ynyl]pyrrolidine-2,5-dione
SMILESCN1CCCC[C@H]1C#CCN1C(=O)CCC1=O
InChIInChI=1S/C13H18N2O2/c1-14-9-3-2-5-11(14)6-4-10-15-12(16)7-8-13(15)17/h11H,2-3,5,7-10H2,1H3/t11-/m0/s1
InChIKeyQQRJOVGRFBUOIF-NSHDSACASA-N
MW234.30 g/mol
LogP0.62
Rot. Bonds1

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

1-[3-[(2S)-1-methylpiperidin-2-yl]prop-2-ynyl]pyrrolidine-2,5-dione (PubChem CID 67920513) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 1-[3-[(2S)-1-methylpiperidin-2-yl]prop-2-ynyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[3-[(2S)-1-methylpiperidin-2-yl]prop-2-ynyl]pyrrolidine-2,5-dione
PubChem CID67920513
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name1-[3-[(2S)-1-methylpiperidin-2-yl]prop-2-ynyl]pyrrolidine-2,5-dione
SMILESCN1CCCC[C@H]1C#CCN1C(=O)CCC1=O
InChIInChI=1S/C13H18N2O2/c1-14-9-3-2-5-11(14)6-4-10-15-12(16)7-8-13(15)17/h11H,2-3,5,7-10H2,1H3/t11-/m0/s1
InChIKeyQQRJOVGRFBUOIF-NSHDSACASA-N
XLogP0.62
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', '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-methylpiperidin-2-yl]prop-2-ynyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[3-[(2S)-1-methylpiperidin-2-yl]prop-2-ynyl]pyrrolidine-2,5-dione (CID 67920513) is 1-[3-[(2S)-1-methylpiperidin-2-yl]prop-2-ynyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[3-[(2S)-1-methylpiperidin-2-yl]prop-2-ynyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[3-[(2S)-1-methylpiperidin-2-yl]prop-2-ynyl]pyrrolidine-2,5-dione is CN1CCCC[C@H]1C#CCN1C(=O)CCC1=O.
What is the InChIKey of 1-[3-[(2S)-1-methylpiperidin-2-yl]prop-2-ynyl]pyrrolidine-2,5-dione?
The InChIKey is QQRJOVGRFBUOIF-NSHDSACASA-N. The full InChI is InChI=1S/C13H18N2O2/c1-14-9-3-2-5-11(14)6-4-10-15-12(16)7-8-13(15)17/h11H,2-3,5,7-10H2,1H3/t11-/m0/s1.
What are the key properties of 1-[3-[(2S)-1-methylpiperidin-2-yl]prop-2-ynyl]pyrrolidine-2,5-dione?
1-[3-[(2S)-1-methylpiperidin-2-yl]prop-2-ynyl]pyrrolidine-2,5-dione has a molecular weight of 234.30 g/mol, XLogP of 0.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2S)-1-methylpiperidin-2-yl]prop-2-ynyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 67920513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).