1-[(2R)-2-[3-(dimethylamino)prop-1-ynyl]pyrrolidin-1-yl]ethanone;oxalic acid

C13H20N2O5 — CID 67920655

IUPAC1-[(2R)-2-[3-(dimethylamino)prop-1-ynyl]pyrrolidin-1-yl]ethanone;oxalic acid
SMILESCC(=O)N1CCC[C@@H]1C#CCN(C)C.O=C(O)C(=O)O
InChIInChI=1S/C11H18N2O.C2H2O4/c1-10(14)13-9-5-7-11(13)6-4-8-12(2)3;3-1(4)2(5)6/h11H,5,7-9H2,1-3H3;(H,3,4)(H,5,6)/t11-;/m0./s1
InChIKeyFWFMZKFKNXHKLM-MERQFXBCSA-N
MW284.31 g/mol
LogP-0.28
Rot. Bonds1

About 1-[(2R)-2-[3-(dimethylamino)prop-1-ynyl]pyrrolidin-1-yl]ethanone;oxalic acid

1-[(2R)-2-[3-(dimethylamino)prop-1-ynyl]pyrrolidin-1-yl]ethanone;oxalic acid (PubChem CID 67920655) has the molecular formula C13H20N2O5 and a molecular weight of 284.31 g/mol. Its IUPAC name is 1-[(2R)-2-[3-(dimethylamino)prop-1-ynyl]pyrrolidin-1-yl]ethanone;oxalic acid.

Molecular Properties

Compound Name1-[(2R)-2-[3-(dimethylamino)prop-1-ynyl]pyrrolidin-1-yl]ethanone;oxalic acid
PubChem CID67920655
Molecular FormulaC13H20N2O5
Molecular Weight284.31 g/mol
Exact Mass284.14
IUPAC Name1-[(2R)-2-[3-(dimethylamino)prop-1-ynyl]pyrrolidin-1-yl]ethanone;oxalic acid
SMILESCC(=O)N1CCC[C@@H]1C#CCN(C)C.O=C(O)C(=O)O
InChIInChI=1S/C11H18N2O.C2H2O4/c1-10(14)13-9-5-7-11(13)6-4-8-12(2)3;3-1(4)2(5)6/h11H,5,7-9H2,1-3H3;(H,3,4)(H,5,6)/t11-;/m0./s1
InChIKeyFWFMZKFKNXHKLM-MERQFXBCSA-N
XLogP-0.28
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 5-0.28
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-[(2R)-2-[3-(dimethylamino)prop-1-ynyl]pyrrolidin-1-yl]ethanone;oxalic acid?
The IUPAC name of 1-[(2R)-2-[3-(dimethylamino)prop-1-ynyl]pyrrolidin-1-yl]ethanone;oxalic acid (CID 67920655) is 1-[(2R)-2-[3-(dimethylamino)prop-1-ynyl]pyrrolidin-1-yl]ethanone;oxalic acid.
What is the SMILES notation for 1-[(2R)-2-[3-(dimethylamino)prop-1-ynyl]pyrrolidin-1-yl]ethanone;oxalic acid?
The canonical SMILES for 1-[(2R)-2-[3-(dimethylamino)prop-1-ynyl]pyrrolidin-1-yl]ethanone;oxalic acid is CC(=O)N1CCC[C@@H]1C#CCN(C)C.O=C(O)C(=O)O.
What is the InChIKey of 1-[(2R)-2-[3-(dimethylamino)prop-1-ynyl]pyrrolidin-1-yl]ethanone;oxalic acid?
The InChIKey is FWFMZKFKNXHKLM-MERQFXBCSA-N. The full InChI is InChI=1S/C11H18N2O.C2H2O4/c1-10(14)13-9-5-7-11(13)6-4-8-12(2)3;3-1(4)2(5)6/h11H,5,7-9H2,1-3H3;(H,3,4)(H,5,6)/t11-;/m0./s1.
What are the key properties of 1-[(2R)-2-[3-(dimethylamino)prop-1-ynyl]pyrrolidin-1-yl]ethanone;oxalic acid?
1-[(2R)-2-[3-(dimethylamino)prop-1-ynyl]pyrrolidin-1-yl]ethanone;oxalic acid has a molecular weight of 284.31 g/mol, XLogP of -0.28, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[3-(dimethylamino)prop-1-ynyl]pyrrolidin-1-yl]ethanone;oxalic acid is sourced from PubChem (CID 67920655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).