3-[(3S)-3-(dimethylamino)oxolan-3-yl]-1-pyrrolidin-1-ylprop-2-yn-1-one

C13H20N2O2 — CID 166143998

IUPAC3-[(3S)-3-(dimethylamino)oxolan-3-yl]-1-pyrrolidin-1-ylprop-2-yn-1-one
SMILESCN(C)[C@]1(C#CC(=O)N2CCCC2)CCOC1
InChIInChI=1S/C13H20N2O2/c1-14(2)13(7-10-17-11-13)6-5-12(16)15-8-3-4-9-15/h3-4,7-11H2,1-2H3/t13-/m1/s1
InChIKeyZLQZXSXPLJLDAD-CYBMUJFWSA-N
MW236.31 g/mol
LogP0.33
Rot. Bonds1

About 3-[(3S)-3-(dimethylamino)oxolan-3-yl]-1-pyrrolidin-1-ylprop-2-yn-1-one

3-[(3S)-3-(dimethylamino)oxolan-3-yl]-1-pyrrolidin-1-ylprop-2-yn-1-one (PubChem CID 166143998) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 3-[(3S)-3-(dimethylamino)oxolan-3-yl]-1-pyrrolidin-1-ylprop-2-yn-1-one.

Molecular Properties

Compound Name3-[(3S)-3-(dimethylamino)oxolan-3-yl]-1-pyrrolidin-1-ylprop-2-yn-1-one
PubChem CID166143998
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name3-[(3S)-3-(dimethylamino)oxolan-3-yl]-1-pyrrolidin-1-ylprop-2-yn-1-one
SMILESCN(C)[C@]1(C#CC(=O)N2CCCC2)CCOC1
InChIInChI=1S/C13H20N2O2/c1-14(2)13(7-10-17-11-13)6-5-12(16)15-8-3-4-9-15/h3-4,7-11H2,1-2H3/t13-/m1/s1
InChIKeyZLQZXSXPLJLDAD-CYBMUJFWSA-N
XLogP0.33
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(dimethylamino)oxolane-3-carbonitrile
CID 10630582
1-(1,4-oxazepan-4-yl)but-2-yn-1-one
CID 126990282
1-(azetidin-1-yl)but-2-yn-1-one
CID 130809190
(3,3-dimethylmorpholin-4-yl)-piperidin-1-ylmethanone
CID 115592934
3-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyloxolane-3-carboxamide
CID 64892356
1-(azepan-1-yl)-2-[(3-hydroxyoxolan-3-yl)methylamino]propan-1-one
CID 106100801
2-[(3-methoxyoxolan-3-yl)methylamino]-1-pyrrolidin-1-ylethanone
CID 113450182
1-(azetidin-1-yl)prop-2-yn-1-one
CID 131225344
3-[(1R,4S)-3-(3-oxo-3-piperidin-1-ylprop-1-ynyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]-1-piperidin-1-ylprop-2-yn-1-one
CID 10522796
(3R)-1-[(3-methyloxolan-3-yl)carbamoyl]piperidine-3-carboxylic acid
CID 104865261
azepan-1-yl-[3-(dimethylamino)phenyl]methanone
CID 23857554
N-[(3-hydroxyoxolan-3-yl)methyl]-3-methylpiperidine-1-carboxamide
CID 106100320

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-(dimethylamino)oxolan-3-yl]-1-pyrrolidin-1-ylprop-2-yn-1-one?
The IUPAC name of 3-[(3S)-3-(dimethylamino)oxolan-3-yl]-1-pyrrolidin-1-ylprop-2-yn-1-one (CID 166143998) is 3-[(3S)-3-(dimethylamino)oxolan-3-yl]-1-pyrrolidin-1-ylprop-2-yn-1-one.
What is the SMILES notation for 3-[(3S)-3-(dimethylamino)oxolan-3-yl]-1-pyrrolidin-1-ylprop-2-yn-1-one?
The canonical SMILES for 3-[(3S)-3-(dimethylamino)oxolan-3-yl]-1-pyrrolidin-1-ylprop-2-yn-1-one is CN(C)[C@]1(C#CC(=O)N2CCCC2)CCOC1.
What is the InChIKey of 3-[(3S)-3-(dimethylamino)oxolan-3-yl]-1-pyrrolidin-1-ylprop-2-yn-1-one?
The InChIKey is ZLQZXSXPLJLDAD-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-14(2)13(7-10-17-11-13)6-5-12(16)15-8-3-4-9-15/h3-4,7-11H2,1-2H3/t13-/m1/s1.
What are the key properties of 3-[(3S)-3-(dimethylamino)oxolan-3-yl]-1-pyrrolidin-1-ylprop-2-yn-1-one?
3-[(3S)-3-(dimethylamino)oxolan-3-yl]-1-pyrrolidin-1-ylprop-2-yn-1-one has a molecular weight of 236.31 g/mol, XLogP of 0.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-(dimethylamino)oxolan-3-yl]-1-pyrrolidin-1-ylprop-2-yn-1-one is sourced from PubChem (CID 166143998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).