3,3-dimethyl-1-(3-methylpyrrolidin-1-yl)butan-1-one;ethane;methoxymethane

C19H45NO2 — CID 142371879

IUPAC3,3-dimethyl-1-(3-methylpyrrolidin-1-yl)butan-1-one;ethane;methoxymethane
SMILESCC.CC.CC.CC1CCN(C(=O)CC(C)(C)C)C1.COC
InChIInChI=1S/C11H21NO.C2H6O.3C2H6/c1-9-5-6-12(8-9)10(13)7-11(2,3)4;1-3-2;3*1-2/h9H,5-8H2,1-4H3;1-2H3;3*1-2H3
InChIKeyXUBVSMBMABEYMM-UHFFFAOYSA-N
MW319.57 g/mol
LogP5.63
Rot. Bonds1

About 3,3-dimethyl-1-(3-methylpyrrolidin-1-yl)butan-1-one;ethane;methoxymethane

3,3-dimethyl-1-(3-methylpyrrolidin-1-yl)butan-1-one;ethane;methoxymethane (PubChem CID 142371879) has the molecular formula C19H45NO2 and a molecular weight of 319.57 g/mol. Its IUPAC name is 3,3-dimethyl-1-(3-methylpyrrolidin-1-yl)butan-1-one;ethane;methoxymethane.

Molecular Properties

Compound Name3,3-dimethyl-1-(3-methylpyrrolidin-1-yl)butan-1-one;ethane;methoxymethane
PubChem CID142371879
Molecular FormulaC19H45NO2
Molecular Weight319.57 g/mol
Exact Mass319.35
IUPAC Name3,3-dimethyl-1-(3-methylpyrrolidin-1-yl)butan-1-one;ethane;methoxymethane
SMILESCC.CC.CC.CC1CCN(C(=O)CC(C)(C)C)C1.COC
InChIInChI=1S/C11H21NO.C2H6O.3C2H6/c1-9-5-6-12(8-9)10(13)7-11(2,3)4;1-3-2;3*1-2/h9H,5-8H2,1-4H3;1-2H3;3*1-2H3
InChIKeyXUBVSMBMABEYMM-UHFFFAOYSA-N
XLogP5.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.57
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,3-Dimethyl-1-(pyrrolidin-1-yl)butan-1-one
CID 574640
2,2-Dimethyl-1-pyrrolidin-1-ylbutan-1-one
CID 4629658
1-(3-Fluoro-4-methylpyrrolidin-1-yl)-3,3-dimethylbutan-1-one
CID 157359141
1-(3,3-Dimethylbutyl)-2-pyrrolidinone
CID 10909976
1-Butyl-3,3-dimethylpyrrolidin-2-one
CID 14202334
3,3-Dimethyl-1-(2-methylpropyl)pyrrolidin-2-one
CID 21018613
1-(3,3-Dimethylbutanoyl)pyrrolidin-2-one
CID 58394451
2,2,3,3-Tetramethyl-1-pyrrolidin-1-ylbutan-1-one
CID 58735461
3,3-Dimethyl-1-(2-methylpropyl)pyrrolidine-2,5-dione
CID 58799802
N-butyl-3,3-dimethyl-N-(4-pyrrolidin-1-ylbutyl)butanamide
CID 58849127
N-butyl-3,3-dimethyl-N-(3-pyrrolidin-1-ylpropyl)butanamide
CID 58849185
N-butyl-3,3-dimethyl-N-(5-pyrrolidin-1-ylpentyl)butanamide
CID 58849372

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(3-methylpyrrolidin-1-yl)butan-1-one;ethane;methoxymethane?
The IUPAC name of 3,3-dimethyl-1-(3-methylpyrrolidin-1-yl)butan-1-one;ethane;methoxymethane (CID 142371879) is 3,3-dimethyl-1-(3-methylpyrrolidin-1-yl)butan-1-one;ethane;methoxymethane.
What is the SMILES notation for 3,3-dimethyl-1-(3-methylpyrrolidin-1-yl)butan-1-one;ethane;methoxymethane?
The canonical SMILES for 3,3-dimethyl-1-(3-methylpyrrolidin-1-yl)butan-1-one;ethane;methoxymethane is CC.CC.CC.CC1CCN(C(=O)CC(C)(C)C)C1.COC.
What is the InChIKey of 3,3-dimethyl-1-(3-methylpyrrolidin-1-yl)butan-1-one;ethane;methoxymethane?
The InChIKey is XUBVSMBMABEYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO.C2H6O.3C2H6/c1-9-5-6-12(8-9)10(13)7-11(2,3)4;1-3-2;3*1-2/h9H,5-8H2,1-4H3;1-2H3;3*1-2H3.
What are the key properties of 3,3-dimethyl-1-(3-methylpyrrolidin-1-yl)butan-1-one;ethane;methoxymethane?
3,3-dimethyl-1-(3-methylpyrrolidin-1-yl)butan-1-one;ethane;methoxymethane has a molecular weight of 319.57 g/mol, XLogP of 5.63, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(3-methylpyrrolidin-1-yl)butan-1-one;ethane;methoxymethane is sourced from PubChem (CID 142371879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).