1-[3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-ynyl]pyrrolidin-2-one;oxalic acid

C14H20N2O5 — CID 67920585

IUPAC1-[3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-ynyl]pyrrolidin-2-one;oxalic acid
SMILESCN1CCC[C@H]1C#CCN1CCCC1=O.O=C(O)C(=O)O
InChIInChI=1S/C12H18N2O.C2H2O4/c1-13-8-2-5-11(13)6-3-9-14-10-4-7-12(14)15;3-1(4)2(5)6/h11H,2,4-5,7-10H2,1H3;(H,3,4)(H,5,6)/t11-;/m0./s1
InChIKeyPUKLQXBKUYSIFE-MERQFXBCSA-N
MW296.32 g/mol
LogP-0.14
Rot. Bonds1

About 1-[3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-ynyl]pyrrolidin-2-one;oxalic acid

1-[3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-ynyl]pyrrolidin-2-one;oxalic acid (PubChem CID 67920585) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is 1-[3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-ynyl]pyrrolidin-2-one;oxalic acid.

Molecular Properties

Compound Name1-[3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-ynyl]pyrrolidin-2-one;oxalic acid
PubChem CID67920585
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name1-[3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-ynyl]pyrrolidin-2-one;oxalic acid
SMILESCN1CCC[C@H]1C#CCN1CCCC1=O.O=C(O)C(=O)O
InChIInChI=1S/C12H18N2O.C2H2O4/c1-13-8-2-5-11(13)6-3-9-14-10-4-7-12(14)15;3-1(4)2(5)6/h11H,2,4-5,7-10H2,1H3;(H,3,4)(H,5,6)/t11-;/m0./s1
InChIKeyPUKLQXBKUYSIFE-MERQFXBCSA-N
XLogP-0.14
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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-methylpyrrolidin-2-yl]prop-2-ynyl]pyrrolidin-2-one;oxalic acid?
The IUPAC name of 1-[3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-ynyl]pyrrolidin-2-one;oxalic acid (CID 67920585) is 1-[3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-ynyl]pyrrolidin-2-one;oxalic acid.
What is the SMILES notation for 1-[3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-ynyl]pyrrolidin-2-one;oxalic acid?
The canonical SMILES for 1-[3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-ynyl]pyrrolidin-2-one;oxalic acid is CN1CCC[C@H]1C#CCN1CCCC1=O.O=C(O)C(=O)O.
What is the InChIKey of 1-[3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-ynyl]pyrrolidin-2-one;oxalic acid?
The InChIKey is PUKLQXBKUYSIFE-MERQFXBCSA-N. The full InChI is InChI=1S/C12H18N2O.C2H2O4/c1-13-8-2-5-11(13)6-3-9-14-10-4-7-12(14)15;3-1(4)2(5)6/h11H,2,4-5,7-10H2,1H3;(H,3,4)(H,5,6)/t11-;/m0./s1.
What are the key properties of 1-[3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-ynyl]pyrrolidin-2-one;oxalic acid?
1-[3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-ynyl]pyrrolidin-2-one;oxalic acid has a molecular weight of 296.32 g/mol, XLogP of -0.14, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-ynyl]pyrrolidin-2-one;oxalic acid is sourced from PubChem (CID 67920585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).