1-(1-acetylpyrrolidin-2-yl)ethanone;ethane;propyl 2,2-dimethylpropanoate

C18H35NO4 — CID 143106212

IUPAC1-(1-acetylpyrrolidin-2-yl)ethanone;ethane;propyl 2,2-dimethylpropanoate
SMILESCC.CC(=O)C1CCCN1C(C)=O.CCCOC(=O)C(C)(C)C
InChIInChI=1S/C8H13NO2.C8H16O2.C2H6/c1-6(10)8-4-3-5-9(8)7(2)11;1-5-6-10-7(9)8(2,3)4;1-2/h8H,3-5H2,1-2H3;5-6H2,1-4H3;1-2H3
InChIKeyHPJFQHQYUHXEOP-UHFFFAOYSA-N
MW329.48 g/mol
LogP3.60
Rot. Bonds3

About 1-(1-acetylpyrrolidin-2-yl)ethanone;ethane;propyl 2,2-dimethylpropanoate

1-(1-acetylpyrrolidin-2-yl)ethanone;ethane;propyl 2,2-dimethylpropanoate (PubChem CID 143106212) has the molecular formula C18H35NO4 and a molecular weight of 329.48 g/mol. Its IUPAC name is 1-(1-acetylpyrrolidin-2-yl)ethanone;ethane;propyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name1-(1-acetylpyrrolidin-2-yl)ethanone;ethane;propyl 2,2-dimethylpropanoate
PubChem CID143106212
Molecular FormulaC18H35NO4
Molecular Weight329.48 g/mol
Exact Mass329.26
IUPAC Name1-(1-acetylpyrrolidin-2-yl)ethanone;ethane;propyl 2,2-dimethylpropanoate
SMILESCC.CC(=O)C1CCCN1C(C)=O.CCCOC(=O)C(C)(C)C
InChIInChI=1S/C8H13NO2.C8H16O2.C2H6/c1-6(10)8-4-3-5-9(8)7(2)11;1-5-6-10-7(9)8(2,3)4;1-2/h8H,3-5H2,1-2H3;5-6H2,1-4H3;1-2H3
InChIKeyHPJFQHQYUHXEOP-UHFFFAOYSA-N
XLogP3.60
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R)-1-acetylpiperidin-2-yl]ethanone
CID 58356057
butyl (2S)-1-acetylpyrrolidine-2-carboxylate
CID 58391424
1-(2-acetylpyrrolidin-1-yl)-2-aminoethanone;ethane
CID 166119423
undecyl 1-acetylpyrrolidine-2-carboxylate
CID 85101195
hexyl (2S)-1-acetylpyrrolidine-2-carboxylate
CID 66695142
propyl 1-(2-oxopropanoyl)pyrrolidine-2-carboxylate
CID 20709685
1-acetylpyrrolidine-2-carbonyl fluoride;difluoromethane;ethane
CID 143011981
tert-butyl N-[1-(2-acetylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate;ethane;propane
CID 142573065
1-(2-acetylpiperidin-1-yl)-2,2-dimethylpropan-1-one
CID 58171936
2-acetyl-N-methylpyrrolidine-1-carboxamide;2,2-dimethylpropane;ethane
CID 145483080
propyl (2S)-1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate
CID 91979210
1-[(2S)-1-(4,4-dimethylpent-1-en-2-yl)pyrrolidin-2-yl]ethanone
CID 142882538

Frequently Asked Questions

What is the IUPAC name of 1-(1-acetylpyrrolidin-2-yl)ethanone;ethane;propyl 2,2-dimethylpropanoate?
The IUPAC name of 1-(1-acetylpyrrolidin-2-yl)ethanone;ethane;propyl 2,2-dimethylpropanoate (CID 143106212) is 1-(1-acetylpyrrolidin-2-yl)ethanone;ethane;propyl 2,2-dimethylpropanoate.
What is the SMILES notation for 1-(1-acetylpyrrolidin-2-yl)ethanone;ethane;propyl 2,2-dimethylpropanoate?
The canonical SMILES for 1-(1-acetylpyrrolidin-2-yl)ethanone;ethane;propyl 2,2-dimethylpropanoate is CC.CC(=O)C1CCCN1C(C)=O.CCCOC(=O)C(C)(C)C.
What is the InChIKey of 1-(1-acetylpyrrolidin-2-yl)ethanone;ethane;propyl 2,2-dimethylpropanoate?
The InChIKey is HPJFQHQYUHXEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2.C8H16O2.C2H6/c1-6(10)8-4-3-5-9(8)7(2)11;1-5-6-10-7(9)8(2,3)4;1-2/h8H,3-5H2,1-2H3;5-6H2,1-4H3;1-2H3.
What are the key properties of 1-(1-acetylpyrrolidin-2-yl)ethanone;ethane;propyl 2,2-dimethylpropanoate?
1-(1-acetylpyrrolidin-2-yl)ethanone;ethane;propyl 2,2-dimethylpropanoate has a molecular weight of 329.48 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetylpyrrolidin-2-yl)ethanone;ethane;propyl 2,2-dimethylpropanoate is sourced from PubChem (CID 143106212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).