3-methyl-3-(2,3,4-trimethylpyrrolidin-1-yl)butan-2-one

C12H23NO — CID 20698780

IUPAC3-methyl-3-(2,3,4-trimethylpyrrolidin-1-yl)butan-2-one
SMILESCC(=O)C(C)(C)N1CC(C)C(C)C1C
InChIInChI=1S/C12H23NO/c1-8-7-13(10(3)9(8)2)12(5,6)11(4)14/h8-10H,7H2,1-6H3
InChIKeyKYPDWLQIUYDBPQ-UHFFFAOYSA-N
MW197.32 g/mol
LogP2.33
Rot. Bonds2

About 3-methyl-3-(2,3,4-trimethylpyrrolidin-1-yl)butan-2-one

3-methyl-3-(2,3,4-trimethylpyrrolidin-1-yl)butan-2-one (PubChem CID 20698780) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 3-methyl-3-(2,3,4-trimethylpyrrolidin-1-yl)butan-2-one.

Molecular Properties

Compound Name3-methyl-3-(2,3,4-trimethylpyrrolidin-1-yl)butan-2-one
PubChem CID20698780
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name3-methyl-3-(2,3,4-trimethylpyrrolidin-1-yl)butan-2-one
SMILESCC(=O)C(C)(C)N1CC(C)C(C)C1C
InChIInChI=1S/C12H23NO/c1-8-7-13(10(3)9(8)2)12(5,6)11(4)14/h8-10H,7H2,1-6H3
InChIKeyKYPDWLQIUYDBPQ-UHFFFAOYSA-N
XLogP2.33
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-Fluoropyrrolidin-1-yl)-4-methylpentan-3-one
CID 91003469
(2R)-2-[(3S)-3-fluoropyrrolidin-1-yl]-4-methylpentan-3-one
CID 144037828
1-Ethyl-2,4,4-trimethylpyrrolidin-3-one
CID 130031773
1-[2,2-Dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]propan-2-one
CID 130507407
1,2,2-Trimethylpyrrolidin-3-one
CID 12761486
1-(1,3-Dimethylpyrrolidin-2-yl)ethanone
CID 22965499
3-Methyl-1-(2-methylpyrrolidin-1-yl)butan-2-one
CID 23588197
1,2,2,5-Tetramethylpyrrolidin-3-one
CID 54531339
5-[(2R,4S)-2-ethyl-3,4-dimethylpyrrolidin-1-yl]pentan-2-one
CID 58111744
1-(1-Tert-butyl-3,4-dimethylpyrrolidin-2-yl)-2,2-dimethylpropan-1-one
CID 58341327
1-(3-Tert-butylpyrrolidin-1-yl)propan-2-one
CID 58391470
1,5-Di(propan-2-yl)pyrrolidin-3-one
CID 58402788

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(2,3,4-trimethylpyrrolidin-1-yl)butan-2-one?
The IUPAC name of 3-methyl-3-(2,3,4-trimethylpyrrolidin-1-yl)butan-2-one (CID 20698780) is 3-methyl-3-(2,3,4-trimethylpyrrolidin-1-yl)butan-2-one.
What is the SMILES notation for 3-methyl-3-(2,3,4-trimethylpyrrolidin-1-yl)butan-2-one?
The canonical SMILES for 3-methyl-3-(2,3,4-trimethylpyrrolidin-1-yl)butan-2-one is CC(=O)C(C)(C)N1CC(C)C(C)C1C.
What is the InChIKey of 3-methyl-3-(2,3,4-trimethylpyrrolidin-1-yl)butan-2-one?
The InChIKey is KYPDWLQIUYDBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-8-7-13(10(3)9(8)2)12(5,6)11(4)14/h8-10H,7H2,1-6H3.
What are the key properties of 3-methyl-3-(2,3,4-trimethylpyrrolidin-1-yl)butan-2-one?
3-methyl-3-(2,3,4-trimethylpyrrolidin-1-yl)butan-2-one has a molecular weight of 197.32 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(2,3,4-trimethylpyrrolidin-1-yl)butan-2-one is sourced from PubChem (CID 20698780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).