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

C11H19NO — CID 106982326

IUPAC2-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)prop-2-en-1-one
SMILESC=C(C)C(=O)C1(C(C)C)CCNC1
InChIInChI=1S/C11H19NO/c1-8(2)10(13)11(9(3)4)5-6-12-7-11/h9,12H,1,5-7H2,2-4H3
InChIKeyGPUZEFJGBIBUBE-UHFFFAOYSA-N
MW181.28 g/mol
LogP1.77
Rot. Bonds3

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

2-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)prop-2-en-1-one (PubChem CID 106982326) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 2-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name2-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)prop-2-en-1-one
PubChem CID106982326
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name2-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)prop-2-en-1-one
SMILESC=C(C)C(=O)C1(C(C)C)CCNC1
InChIInChI=1S/C11H19NO/c1-8(2)10(13)11(9(3)4)5-6-12-7-11/h9,12H,1,5-7H2,2-4H3
InChIKeyGPUZEFJGBIBUBE-UHFFFAOYSA-N
XLogP1.77
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 51.77
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-Methyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]prop-2-en-1-one
CID 116572826
1-(4,4-Dimethylpyrrolidin-3-yl)but-3-en-2-one
CID 169855578
3-Methyl-1-(3-propan-2-ylpyrrolidin-3-yl)but-2-en-1-one
CID 106982080
1-(3-Propan-2-ylpyrrolidin-3-yl)but-3-en-1-one
CID 106982083
1-(3-Propan-2-ylpyrrolidin-3-yl)prop-2-en-1-one
CID 106982119
1-(3-Propan-2-ylpyrrolidin-3-yl)pent-4-en-1-one
CID 106982177
3-Methylidene-1-(3-propan-2-ylpyrrolidin-3-yl)pentan-1-one
CID 106982180
4-Methyl-1-(3-propan-2-ylpyrrolidin-3-yl)pent-4-en-1-one
CID 106982284
1-(3-Propan-2-ylpyrrolidin-3-yl)hex-5-en-1-one
CID 106982312
3-Methyl-1-(3-propan-2-ylpyrrolidin-3-yl)but-3-en-1-one
CID 106982318
4-Methyl-1-pyrrolidin-3-ylpent-4-en-1-one
CID 114477926
4-Methyl-1-(3-methylpyrrolidin-3-yl)pent-4-en-1-one
CID 114477932

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)prop-2-en-1-one?
The IUPAC name of 2-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)prop-2-en-1-one (CID 106982326) is 2-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)prop-2-en-1-one.
What is the SMILES notation for 2-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)prop-2-en-1-one?
The canonical SMILES for 2-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)prop-2-en-1-one is C=C(C)C(=O)C1(C(C)C)CCNC1.
What is the InChIKey of 2-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)prop-2-en-1-one?
The InChIKey is GPUZEFJGBIBUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-8(2)10(13)11(9(3)4)5-6-12-7-11/h9,12H,1,5-7H2,2-4H3.
What are the key properties of 2-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)prop-2-en-1-one?
2-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)prop-2-en-1-one has a molecular weight of 181.28 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)prop-2-en-1-one is sourced from PubChem (CID 106982326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).