1-[2-methyl-2-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one

C12H21NO — CID 130426973

IUPAC1-[2-methyl-2-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC1(C)CC(C)C
InChIInChI=1S/C12H21NO/c1-5-11(14)13-8-6-7-12(13,4)9-10(2)3/h5,10H,1,6-9H2,2-4H3
InChIKeyRELZOYLSBDXALH-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.60
Rot. Bonds3

About 1-[2-methyl-2-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one

1-[2-methyl-2-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 130426973) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 1-[2-methyl-2-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-methyl-2-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID130426973
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name1-[2-methyl-2-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC1(C)CC(C)C
InChIInChI=1S/C12H21NO/c1-5-11(14)13-8-6-7-12(13,4)9-10(2)3/h5,10H,1,6-9H2,2-4H3
InChIKeyRELZOYLSBDXALH-UHFFFAOYSA-N
XLogP2.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-methyl-2-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]propanoic acid
CID 122018828
1-(2,2-dimethylpiperidin-1-yl)prop-2-en-1-one
CID 123423151
(2S)-2-hydroxy-1-[2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]propan-1-one
CID 130736395
2-[ethyl-[3-[[2-methyl-2-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
CID 122026472
2,2-dimethyl-N-[(2S)-pent-4-en-2-yl]pyrrolidine-1-carboxamide
CID 99840092
2,2-dimethyl-N-[(2R)-pent-4-en-2-yl]pyrrolidine-1-carboxamide
CID 99840093
1-[(3S)-3-amino-3-methylpiperidin-1-yl]prop-2-en-1-one
CID 144855598
2-methyl-1-[1-(2-methylpropyl)cyclopentanecarbonyl]piperidine-2-carboxylic acid
CID 104595515
2-fluoro-1-[(2R)-2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 146225291
1-(4,4-dimethylpiperidin-1-yl)prop-2-en-1-one;ethane;propane
CID 167457745
[2-methyl-2-(2-methylpropyl)pyrrolidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazolo[5,4-b]pyridin-5-yl]methanone
CID 139015193
1-[(1S)-1-aminoethyl]-3-ethyl-3-methyl-4-prop-2-enoylpiperazin-2-one
CID 178168123

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-2-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[2-methyl-2-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 130426973) is 1-[2-methyl-2-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-methyl-2-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[2-methyl-2-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC1(C)CC(C)C.
What is the InChIKey of 1-[2-methyl-2-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is RELZOYLSBDXALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-5-11(14)13-8-6-7-12(13,4)9-10(2)3/h5,10H,1,6-9H2,2-4H3.
What are the key properties of 1-[2-methyl-2-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one?
1-[2-methyl-2-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 195.31 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-2-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 130426973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).