1-[4-[2-bromoethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one;oxalic acid

C14H21BrN2O5 — CID 3081169

IUPAC1-[4-[2-bromoethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one;oxalic acid
SMILESCC1CCC(=O)N1CC#CCN(C)CCBr.O=C(O)C(=O)O
InChIInChI=1S/C12H19BrN2O.C2H2O4/c1-11-5-6-12(16)15(11)9-4-3-8-14(2)10-7-13;3-1(4)2(5)6/h11H,5-10H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyKXGABRVGTIIANJ-UHFFFAOYSA-N
MW377.24 g/mol
LogP0.48
Rot. Bonds4

About 1-[4-[2-bromoethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one;oxalic acid

1-[4-[2-bromoethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one;oxalic acid (PubChem CID 3081169) has the molecular formula C14H21BrN2O5 and a molecular weight of 377.24 g/mol. Its IUPAC name is 1-[4-[2-bromoethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one;oxalic acid.

Molecular Properties

Compound Name1-[4-[2-bromoethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one;oxalic acid
PubChem CID3081169
Molecular FormulaC14H21BrN2O5
Molecular Weight377.24 g/mol
Exact Mass376.06
IUPAC Name1-[4-[2-bromoethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one;oxalic acid
SMILESCC1CCC(=O)N1CC#CCN(C)CCBr.O=C(O)C(=O)O
InChIInChI=1S/C12H19BrN2O.C2H2O4/c1-11-5-6-12(16)15(11)9-4-3-8-14(2)10-7-13;3-1(4)2(5)6/h11H,5-10H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyKXGABRVGTIIANJ-UHFFFAOYSA-N
XLogP0.48
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.24
LogP ≤ 50.48
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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-bromoethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one;oxalic acid?
The IUPAC name of 1-[4-[2-bromoethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one;oxalic acid (CID 3081169) is 1-[4-[2-bromoethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one;oxalic acid.
What is the SMILES notation for 1-[4-[2-bromoethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one;oxalic acid?
The canonical SMILES for 1-[4-[2-bromoethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one;oxalic acid is CC1CCC(=O)N1CC#CCN(C)CCBr.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-[2-bromoethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one;oxalic acid?
The InChIKey is KXGABRVGTIIANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O.C2H2O4/c1-11-5-6-12(16)15(11)9-4-3-8-14(2)10-7-13;3-1(4)2(5)6/h11H,5-10H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-[4-[2-bromoethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one;oxalic acid?
1-[4-[2-bromoethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one;oxalic acid has a molecular weight of 377.24 g/mol, XLogP of 0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-bromoethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one;oxalic acid is sourced from PubChem (CID 3081169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).