4-[methyl(4-pyrrolidin-1-ylbut-2-ynyl)amino]-4-oxobutanoic acid

C13H20N2O3 — CID 551031

IUPAC4-[methyl(4-pyrrolidin-1-ylbut-2-ynyl)amino]-4-oxobutanoic acid
SMILESCN(CC#CCN1CCCC1)C(=O)CCC(=O)O
InChIInChI=1S/C13H20N2O3/c1-14(12(16)6-7-13(17)18)8-2-3-9-15-10-4-5-11-15/h4-11H2,1H3,(H,17,18)
InChIKeyJTTPGMRULUVVEK-UHFFFAOYSA-N
MW252.31 g/mol
LogP0.41
Rot. Bonds5

About 4-[methyl(4-pyrrolidin-1-ylbut-2-ynyl)amino]-4-oxobutanoic acid

4-[methyl(4-pyrrolidin-1-ylbut-2-ynyl)amino]-4-oxobutanoic acid (PubChem CID 551031) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 4-[methyl(4-pyrrolidin-1-ylbut-2-ynyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[methyl(4-pyrrolidin-1-ylbut-2-ynyl)amino]-4-oxobutanoic acid
PubChem CID551031
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name4-[methyl(4-pyrrolidin-1-ylbut-2-ynyl)amino]-4-oxobutanoic acid
SMILESCN(CC#CCN1CCCC1)C(=O)CCC(=O)O
InChIInChI=1S/C13H20N2O3/c1-14(12(16)6-7-13(17)18)8-2-3-9-15-10-4-5-11-15/h4-11H2,1H3,(H,17,18)
InChIKeyJTTPGMRULUVVEK-UHFFFAOYSA-N
XLogP0.41
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl(4-pyrrolidin-1-ylbut-2-ynyl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[methyl(4-pyrrolidin-1-ylbut-2-ynyl)amino]-4-oxobutanoic acid (CID 551031) is 4-[methyl(4-pyrrolidin-1-ylbut-2-ynyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[methyl(4-pyrrolidin-1-ylbut-2-ynyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[methyl(4-pyrrolidin-1-ylbut-2-ynyl)amino]-4-oxobutanoic acid is CN(CC#CCN1CCCC1)C(=O)CCC(=O)O.
What is the InChIKey of 4-[methyl(4-pyrrolidin-1-ylbut-2-ynyl)amino]-4-oxobutanoic acid?
The InChIKey is JTTPGMRULUVVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-14(12(16)6-7-13(17)18)8-2-3-9-15-10-4-5-11-15/h4-11H2,1H3,(H,17,18).
What are the key properties of 4-[methyl(4-pyrrolidin-1-ylbut-2-ynyl)amino]-4-oxobutanoic acid?
4-[methyl(4-pyrrolidin-1-ylbut-2-ynyl)amino]-4-oxobutanoic acid has a molecular weight of 252.31 g/mol, XLogP of 0.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(4-pyrrolidin-1-ylbut-2-ynyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 551031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).