4,4-dimethyl-1-(1-methylpyrrolidin-2-yl)pent-2-en-1-one

C12H21NO — CID 142070815

IUPAC4,4-dimethyl-1-(1-methylpyrrolidin-2-yl)pent-2-en-1-one
SMILESCN1CCCC1C(=O)C=CC(C)(C)C
InChIInChI=1S/C12H21NO/c1-12(2,3)8-7-11(14)10-6-5-9-13(10)4/h7-8,10H,5-6,9H2,1-4H3
InChIKeyWJPRFTIEVMXSSP-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.25
Rot. Bonds2

About 4,4-dimethyl-1-(1-methylpyrrolidin-2-yl)pent-2-en-1-one

4,4-dimethyl-1-(1-methylpyrrolidin-2-yl)pent-2-en-1-one (PubChem CID 142070815) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 4,4-dimethyl-1-(1-methylpyrrolidin-2-yl)pent-2-en-1-one.

Molecular Properties

Compound Name4,4-dimethyl-1-(1-methylpyrrolidin-2-yl)pent-2-en-1-one
PubChem CID142070815
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name4,4-dimethyl-1-(1-methylpyrrolidin-2-yl)pent-2-en-1-one
SMILESCN1CCCC1C(=O)C=CC(C)(C)C
InChIInChI=1S/C12H21NO/c1-12(2,3)8-7-11(14)10-6-5-9-13(10)4/h7-8,10H,5-6,9H2,1-4H3
InChIKeyWJPRFTIEVMXSSP-UHFFFAOYSA-N
XLogP2.25
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1-(1-methylpyrrolidin-2-yl)but-2-en-1-one
CID 59758776
(2S)-1-methylpyrrolidine-2-carboxylic acid
CID 158548617
(Z)-3-(methylamino)-1-(1-methylpyrrolidin-2-yl)but-2-en-1-one
CID 59756812
1-methylpyrrolidine-2-carboxylic acid;hydrate
CID 2849411
(2S)-1-methylpyrrolidine-2-carboxamide
CID 14245857
1-methylpyrrolidine-2-carboxamide;hydrochloride
CID 66716063
potassium (2S)-1-methylpyrrolidine-2-carboxylate
CID 169244754
2,2-dimethylpropanoyl 1-methylpyrrolidine-2-carboxylate
CID 174702557
methyl 1-methylpyrrolidine-2-carboxylate
CID 529062
methane;1-(1-methylpyrrolidin-2-yl)propan-1-one
CID 159643972
2-amino-1-(1-methylpyrrolidin-2-yl)ethanone
CID 83479164
(4-tert-butylpiperidin-1-yl)-[(2S)-1-methylpyrrolidin-2-yl]methanone
CID 58394627

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-(1-methylpyrrolidin-2-yl)pent-2-en-1-one?
The IUPAC name of 4,4-dimethyl-1-(1-methylpyrrolidin-2-yl)pent-2-en-1-one (CID 142070815) is 4,4-dimethyl-1-(1-methylpyrrolidin-2-yl)pent-2-en-1-one.
What is the SMILES notation for 4,4-dimethyl-1-(1-methylpyrrolidin-2-yl)pent-2-en-1-one?
The canonical SMILES for 4,4-dimethyl-1-(1-methylpyrrolidin-2-yl)pent-2-en-1-one is CN1CCCC1C(=O)C=CC(C)(C)C.
What is the InChIKey of 4,4-dimethyl-1-(1-methylpyrrolidin-2-yl)pent-2-en-1-one?
The InChIKey is WJPRFTIEVMXSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-12(2,3)8-7-11(14)10-6-5-9-13(10)4/h7-8,10H,5-6,9H2,1-4H3.
What are the key properties of 4,4-dimethyl-1-(1-methylpyrrolidin-2-yl)pent-2-en-1-one?
4,4-dimethyl-1-(1-methylpyrrolidin-2-yl)pent-2-en-1-one has a molecular weight of 195.31 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-(1-methylpyrrolidin-2-yl)pent-2-en-1-one is sourced from PubChem (CID 142070815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).