3-(3,4-dimethylpyrrolidin-1-yl)butan-2-one

C10H19NO — CID 79189312

IUPAC3-(3,4-dimethylpyrrolidin-1-yl)butan-2-one
SMILESCC(=O)C(C)N1CC(C)C(C)C1
InChIInChI=1S/C10H19NO/c1-7-5-11(6-8(7)2)9(3)10(4)12/h7-9H,5-6H2,1-4H3
InChIKeyCVZFXODDTUBQBO-UHFFFAOYSA-N
MW169.27 g/mol
LogP1.55
Rot. Bonds2

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

3-(3,4-dimethylpyrrolidin-1-yl)butan-2-one (PubChem CID 79189312) has the molecular formula C10H19NO and a molecular weight of 169.27 g/mol. Its IUPAC name is 3-(3,4-dimethylpyrrolidin-1-yl)butan-2-one.

Molecular Properties

Compound Name3-(3,4-dimethylpyrrolidin-1-yl)butan-2-one
PubChem CID79189312
Molecular FormulaC10H19NO
Molecular Weight169.27 g/mol
Exact Mass169.15
IUPAC Name3-(3,4-dimethylpyrrolidin-1-yl)butan-2-one
SMILESCC(=O)C(C)N1CC(C)C(C)C1
InChIInChI=1S/C10H19NO/c1-7-5-11(6-8(7)2)9(3)10(4)12/h7-9H,5-6H2,1-4H3
InChIKeyCVZFXODDTUBQBO-UHFFFAOYSA-N
XLogP1.55
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.27
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylpyrrolidin-1-yl)butan-2-one?
The IUPAC name of 3-(3,4-dimethylpyrrolidin-1-yl)butan-2-one (CID 79189312) is 3-(3,4-dimethylpyrrolidin-1-yl)butan-2-one.
What is the SMILES notation for 3-(3,4-dimethylpyrrolidin-1-yl)butan-2-one?
The canonical SMILES for 3-(3,4-dimethylpyrrolidin-1-yl)butan-2-one is CC(=O)C(C)N1CC(C)C(C)C1.
What is the InChIKey of 3-(3,4-dimethylpyrrolidin-1-yl)butan-2-one?
The InChIKey is CVZFXODDTUBQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO/c1-7-5-11(6-8(7)2)9(3)10(4)12/h7-9H,5-6H2,1-4H3.
What are the key properties of 3-(3,4-dimethylpyrrolidin-1-yl)butan-2-one?
3-(3,4-dimethylpyrrolidin-1-yl)butan-2-one has a molecular weight of 169.27 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylpyrrolidin-1-yl)butan-2-one is sourced from PubChem (CID 79189312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).