3-methyl-1-(3-methylpyrrolidin-3-yl)but-2-en-1-one

C10H17NO — CID 116570153

IUPAC3-methyl-1-(3-methylpyrrolidin-3-yl)but-2-en-1-one
SMILESCC(C)=CC(=O)C1(C)CCNC1
InChIInChI=1S/C10H17NO/c1-8(2)6-9(12)10(3)4-5-11-7-10/h6,11H,4-5,7H2,1-3H3
InChIKeyGZTGCLLKHQMYSX-UHFFFAOYSA-N
MW167.25 g/mol
LogP1.52
Rot. Bonds2

About 3-methyl-1-(3-methylpyrrolidin-3-yl)but-2-en-1-one

3-methyl-1-(3-methylpyrrolidin-3-yl)but-2-en-1-one (PubChem CID 116570153) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 3-methyl-1-(3-methylpyrrolidin-3-yl)but-2-en-1-one.

Molecular Properties

Compound Name3-methyl-1-(3-methylpyrrolidin-3-yl)but-2-en-1-one
PubChem CID116570153
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name3-methyl-1-(3-methylpyrrolidin-3-yl)but-2-en-1-one
SMILESCC(C)=CC(=O)C1(C)CCNC1
InChIInChI=1S/C10H17NO/c1-8(2)6-9(12)10(3)4-5-11-7-10/h6,11H,4-5,7H2,1-3H3
InChIKeyGZTGCLLKHQMYSX-UHFFFAOYSA-N
XLogP1.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-1-(3-methylpyrrolidin-3-yl)propan-1-one
CID 116570035
2-methyl-1-(3-methylpyrrolidin-3-yl)propan-1-one
CID 116569850
3-methyl-N-(3-methylbut-2-enyl)pyrrolidine-3-carboxamide
CID 106186921
methyl (3S)-3-methylpyrrolidine-3-carboxylate
CID 95020716
1-(3-ethylpiperidin-3-yl)-3-methylbut-2-en-1-one
CID 116568733
azetidin-1-yl-(3-methylpyrrolidin-3-yl)methanone
CID 130547014
1-(3-methylpyrrolidin-3-yl)pent-4-en-1-one
CID 116569923
ethane;3-methyl-3-prop-1-en-2-ylpyrrolidine;molecular hydrogen
CID 166075553
2-methyl-1-(3-methylpyrrolidin-3-yl)butan-1-one
CID 116569893
(3,4-dimethylpyrrolidin-1-yl)-(3-methylpyrrolidin-3-yl)methanone
CID 79180510
azepan-1-yl-(3-methylpyrrolidin-3-yl)methanone;hydrochloride
CID 119669541
ethyl 3-methylpyrrolidine-3-carboxylate;hydrochloride
CID 71756654

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3-methylpyrrolidin-3-yl)but-2-en-1-one?
The IUPAC name of 3-methyl-1-(3-methylpyrrolidin-3-yl)but-2-en-1-one (CID 116570153) is 3-methyl-1-(3-methylpyrrolidin-3-yl)but-2-en-1-one.
What is the SMILES notation for 3-methyl-1-(3-methylpyrrolidin-3-yl)but-2-en-1-one?
The canonical SMILES for 3-methyl-1-(3-methylpyrrolidin-3-yl)but-2-en-1-one is CC(C)=CC(=O)C1(C)CCNC1.
What is the InChIKey of 3-methyl-1-(3-methylpyrrolidin-3-yl)but-2-en-1-one?
The InChIKey is GZTGCLLKHQMYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-8(2)6-9(12)10(3)4-5-11-7-10/h6,11H,4-5,7H2,1-3H3.
What are the key properties of 3-methyl-1-(3-methylpyrrolidin-3-yl)but-2-en-1-one?
3-methyl-1-(3-methylpyrrolidin-3-yl)but-2-en-1-one has a molecular weight of 167.25 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3-methylpyrrolidin-3-yl)but-2-en-1-one is sourced from PubChem (CID 116570153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).