[1-[4-[acetyl(methyl)amino]but-2-ynyl]pyrrolidin-3-yl] acetate

C13H20N2O3 — CID 15086787

IUPAC[1-[4-[acetyl(methyl)amino]but-2-ynyl]pyrrolidin-3-yl] acetate
SMILESCC(=O)OC1CCN(CC#CCN(C)C(C)=O)C1
InChIInChI=1S/C13H20N2O3/c1-11(16)14(3)7-4-5-8-15-9-6-13(10-15)18-12(2)17/h13H,6-10H2,1-3H3
InChIKeyLQPJSXOZACSLSO-UHFFFAOYSA-N
MW252.31 g/mol
LogP0.11
Rot. Bonds3

About [1-[4-[acetyl(methyl)amino]but-2-ynyl]pyrrolidin-3-yl] acetate

[1-[4-[acetyl(methyl)amino]but-2-ynyl]pyrrolidin-3-yl] acetate (PubChem CID 15086787) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is [1-[4-[acetyl(methyl)amino]but-2-ynyl]pyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[1-[4-[acetyl(methyl)amino]but-2-ynyl]pyrrolidin-3-yl] acetate
PubChem CID15086787
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name[1-[4-[acetyl(methyl)amino]but-2-ynyl]pyrrolidin-3-yl] acetate
SMILESCC(=O)OC1CCN(CC#CCN(C)C(C)=O)C1
InChIInChI=1S/C13H20N2O3/c1-11(16)14(3)7-4-5-8-15-9-6-13(10-15)18-12(2)17/h13H,6-10H2,1-3H3
InChIKeyLQPJSXOZACSLSO-UHFFFAOYSA-N
XLogP0.11
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [1-[4-[acetyl(methyl)amino]but-2-ynyl]pyrrolidin-3-yl] acetate?
The IUPAC name of [1-[4-[acetyl(methyl)amino]but-2-ynyl]pyrrolidin-3-yl] acetate (CID 15086787) is [1-[4-[acetyl(methyl)amino]but-2-ynyl]pyrrolidin-3-yl] acetate.
What is the SMILES notation for [1-[4-[acetyl(methyl)amino]but-2-ynyl]pyrrolidin-3-yl] acetate?
The canonical SMILES for [1-[4-[acetyl(methyl)amino]but-2-ynyl]pyrrolidin-3-yl] acetate is CC(=O)OC1CCN(CC#CCN(C)C(C)=O)C1.
What is the InChIKey of [1-[4-[acetyl(methyl)amino]but-2-ynyl]pyrrolidin-3-yl] acetate?
The InChIKey is LQPJSXOZACSLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-11(16)14(3)7-4-5-8-15-9-6-13(10-15)18-12(2)17/h13H,6-10H2,1-3H3.
What are the key properties of [1-[4-[acetyl(methyl)amino]but-2-ynyl]pyrrolidin-3-yl] acetate?
[1-[4-[acetyl(methyl)amino]but-2-ynyl]pyrrolidin-3-yl] acetate has a molecular weight of 252.31 g/mol, XLogP of 0.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[acetyl(methyl)amino]but-2-ynyl]pyrrolidin-3-yl] acetate is sourced from PubChem (CID 15086787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).