1-[4-[3-iodopropyl(methyl)amino]but-2-ynyl]pyrrolidin-2-one;oxalic acid

C14H21IN2O5 — CID 24845639

IUPAC1-[4-[3-iodopropyl(methyl)amino]but-2-ynyl]pyrrolidin-2-one;oxalic acid
SMILESCN(CC#CCN1CCCC1=O)CCCI.O=C(O)C(=O)O
InChIInChI=1S/C12H19IN2O.C2H2O4/c1-14(9-5-7-13)8-2-3-10-15-11-4-6-12(15)16;3-1(4)2(5)6/h4-11H2,1H3;(H,3,4)(H,5,6)
InChIKeyBKGGBJXTMKIERQ-UHFFFAOYSA-N
MW424.24 g/mol
LogP0.52
Rot. Bonds5

About 1-[4-[3-iodopropyl(methyl)amino]but-2-ynyl]pyrrolidin-2-one;oxalic acid

1-[4-[3-iodopropyl(methyl)amino]but-2-ynyl]pyrrolidin-2-one;oxalic acid (PubChem CID 24845639) has the molecular formula C14H21IN2O5 and a molecular weight of 424.24 g/mol. Its IUPAC name is 1-[4-[3-iodopropyl(methyl)amino]but-2-ynyl]pyrrolidin-2-one;oxalic acid.

Molecular Properties

Compound Name1-[4-[3-iodopropyl(methyl)amino]but-2-ynyl]pyrrolidin-2-one;oxalic acid
PubChem CID24845639
Molecular FormulaC14H21IN2O5
Molecular Weight424.24 g/mol
Exact Mass424.05
IUPAC Name1-[4-[3-iodopropyl(methyl)amino]but-2-ynyl]pyrrolidin-2-one;oxalic acid
SMILESCN(CC#CCN1CCCC1=O)CCCI.O=C(O)C(=O)O
InChIInChI=1S/C12H19IN2O.C2H2O4/c1-14(9-5-7-13)8-2-3-10-15-11-4-6-12(15)16;3-1(4)2(5)6/h4-11H2,1H3;(H,3,4)(H,5,6)
InChIKeyBKGGBJXTMKIERQ-UHFFFAOYSA-N
XLogP0.52
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.24
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one
CID 23179439
1-[4-(butan-2-ylamino)but-2-ynyl]pyrrolidin-2-one
CID 21390529
1-[2-[5-hydroxypentyl(methyl)amino]ethyl]pyrrolidin-2-one
CID 111122278
1-[4-(1-methylpyrrolidin-1-ium-1-yl)but-2-ynyl]pyrrolidin-2-one iodide
CID 45266323
2-ethyl-4-(2-oxopyrrolidin-1-yl)but-2-enoic acid
CID 77100831
3-methyl-2-[(2-oxopyrrolidin-1-yl)methyl]butanoic acid
CID 65220431
2-hydroxy-3-(2-oxopyrrolidin-1-yl)propanoic acid
CID 66167247
[1-[hexyl(methyl)amino]-3-(2-oxopyrrolidin-1-yl)propan-2-yl] dodecanoate
CID 121392264
N-methyl-N-[6-(2-oxopyrrolidin-1-yl)hexyl]prop-2-enamide
CID 155217075
1-[4-(3,5-dimethylimidazol-3-ium-1-yl)but-2-ynyl]pyrrolidin-2-one iodide
CID 15065587
ethyl (2S)-2-[methyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]propanoate
CID 95625759
N-[2-(dimethylamino)ethyl]-2-(2-oxopyrrolidin-1-yl)acetamide;hydrochloride
CID 21327798

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-iodopropyl(methyl)amino]but-2-ynyl]pyrrolidin-2-one;oxalic acid?
The IUPAC name of 1-[4-[3-iodopropyl(methyl)amino]but-2-ynyl]pyrrolidin-2-one;oxalic acid (CID 24845639) is 1-[4-[3-iodopropyl(methyl)amino]but-2-ynyl]pyrrolidin-2-one;oxalic acid.
What is the SMILES notation for 1-[4-[3-iodopropyl(methyl)amino]but-2-ynyl]pyrrolidin-2-one;oxalic acid?
The canonical SMILES for 1-[4-[3-iodopropyl(methyl)amino]but-2-ynyl]pyrrolidin-2-one;oxalic acid is CN(CC#CCN1CCCC1=O)CCCI.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-[3-iodopropyl(methyl)amino]but-2-ynyl]pyrrolidin-2-one;oxalic acid?
The InChIKey is BKGGBJXTMKIERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19IN2O.C2H2O4/c1-14(9-5-7-13)8-2-3-10-15-11-4-6-12(15)16;3-1(4)2(5)6/h4-11H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[4-[3-iodopropyl(methyl)amino]but-2-ynyl]pyrrolidin-2-one;oxalic acid?
1-[4-[3-iodopropyl(methyl)amino]but-2-ynyl]pyrrolidin-2-one;oxalic acid has a molecular weight of 424.24 g/mol, XLogP of 0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-iodopropyl(methyl)amino]but-2-ynyl]pyrrolidin-2-one;oxalic acid is sourced from PubChem (CID 24845639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).