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

C14H22N2O3 — CID 580233

IUPAC[1-[4-[acetyl(methyl)amino]but-2-ynyl]pyrrolidin-2-yl]methyl acetate
SMILESCC(=O)OCC1CCCN1CC#CCN(C)C(C)=O
InChIInChI=1S/C14H22N2O3/c1-12(17)15(3)8-4-5-9-16-10-6-7-14(16)11-19-13(2)18/h14H,6-11H2,1-3H3
InChIKeyPOOXXSNKRQDMHV-UHFFFAOYSA-N
MW266.34 g/mol
LogP0.50
Rot. Bonds4

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

[1-[4-[acetyl(methyl)amino]but-2-ynyl]pyrrolidin-2-yl]methyl acetate (PubChem CID 580233) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is [1-[4-[acetyl(methyl)amino]but-2-ynyl]pyrrolidin-2-yl]methyl acetate.

Molecular Properties

Compound Name[1-[4-[acetyl(methyl)amino]but-2-ynyl]pyrrolidin-2-yl]methyl acetate
PubChem CID580233
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name[1-[4-[acetyl(methyl)amino]but-2-ynyl]pyrrolidin-2-yl]methyl acetate
SMILESCC(=O)OCC1CCCN1CC#CCN(C)C(C)=O
InChIInChI=1S/C14H22N2O3/c1-12(17)15(3)8-4-5-9-16-10-6-7-14(16)11-19-13(2)18/h14H,6-11H2,1-3H3
InChIKeyPOOXXSNKRQDMHV-UHFFFAOYSA-N
XLogP0.50
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 50.50
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-2-yl]methyl acetate?
The IUPAC name of [1-[4-[acetyl(methyl)amino]but-2-ynyl]pyrrolidin-2-yl]methyl acetate (CID 580233) is [1-[4-[acetyl(methyl)amino]but-2-ynyl]pyrrolidin-2-yl]methyl acetate.
What is the SMILES notation for [1-[4-[acetyl(methyl)amino]but-2-ynyl]pyrrolidin-2-yl]methyl acetate?
The canonical SMILES for [1-[4-[acetyl(methyl)amino]but-2-ynyl]pyrrolidin-2-yl]methyl acetate is CC(=O)OCC1CCCN1CC#CCN(C)C(C)=O.
What is the InChIKey of [1-[4-[acetyl(methyl)amino]but-2-ynyl]pyrrolidin-2-yl]methyl acetate?
The InChIKey is POOXXSNKRQDMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-12(17)15(3)8-4-5-9-16-10-6-7-14(16)11-19-13(2)18/h14H,6-11H2,1-3H3.
What are the key properties of [1-[4-[acetyl(methyl)amino]but-2-ynyl]pyrrolidin-2-yl]methyl acetate?
[1-[4-[acetyl(methyl)amino]but-2-ynyl]pyrrolidin-2-yl]methyl acetate has a molecular weight of 266.34 g/mol, XLogP of 0.50, 4 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-2-yl]methyl acetate is sourced from PubChem (CID 580233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).