3-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)but-2-en-1-one

C12H21NO — CID 106982080

IUPAC3-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)but-2-en-1-one
SMILESCC(C)=CC(=O)C1(C(C)C)CCNC1
InChIInChI=1S/C12H21NO/c1-9(2)7-11(14)12(10(3)4)5-6-13-8-12/h7,10,13H,5-6,8H2,1-4H3
InChIKeyDDTWYHHYBFPZKX-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.16
Rot. Bonds3

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

3-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)but-2-en-1-one (PubChem CID 106982080) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 3-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)but-2-en-1-one.

Molecular Properties

Compound Name3-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)but-2-en-1-one
PubChem CID106982080
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name3-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)but-2-en-1-one
SMILESCC(C)=CC(=O)C1(C(C)C)CCNC1
InChIInChI=1S/C12H21NO/c1-9(2)7-11(14)12(10(3)4)5-6-13-8-12/h7,10,13H,5-6,8H2,1-4H3
InChIKeyDDTWYHHYBFPZKX-UHFFFAOYSA-N
XLogP2.16
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.16
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

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1-Methylcyclohexa-1,3-diene;1-pyrrolidin-3-ylpropan-1-one
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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)but-2-en-1-one?
The IUPAC name of 3-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)but-2-en-1-one (CID 106982080) is 3-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)but-2-en-1-one.
What is the SMILES notation for 3-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)but-2-en-1-one?
The canonical SMILES for 3-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)but-2-en-1-one is CC(C)=CC(=O)C1(C(C)C)CCNC1.
What is the InChIKey of 3-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)but-2-en-1-one?
The InChIKey is DDTWYHHYBFPZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-9(2)7-11(14)12(10(3)4)5-6-13-8-12/h7,10,13H,5-6,8H2,1-4H3.
What are the key properties of 3-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)but-2-en-1-one?
3-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)but-2-en-1-one has a molecular weight of 195.31 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)but-2-en-1-one is sourced from PubChem (CID 106982080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).