1-(4,4-dimethylpyrrolidin-3-yl)prop-2-en-1-one

C9H15NO — CID 165464428

IUPAC1-(4,4-dimethylpyrrolidin-3-yl)prop-2-en-1-one
SMILESC=CC(=O)C1CNCC1(C)C
InChIInChI=1S/C9H15NO/c1-4-8(11)7-5-10-6-9(7,2)3/h4,7,10H,1,5-6H2,2-3H3
InChIKeyUXEGTSYHGLHJCX-UHFFFAOYSA-N
MW153.22 g/mol
LogP0.99
Rot. Bonds2

About 1-(4,4-dimethylpyrrolidin-3-yl)prop-2-en-1-one

1-(4,4-dimethylpyrrolidin-3-yl)prop-2-en-1-one (PubChem CID 165464428) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is 1-(4,4-dimethylpyrrolidin-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4,4-dimethylpyrrolidin-3-yl)prop-2-en-1-one
PubChem CID165464428
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name1-(4,4-dimethylpyrrolidin-3-yl)prop-2-en-1-one
SMILESC=CC(=O)C1CNCC1(C)C
InChIInChI=1S/C9H15NO/c1-4-8(11)7-5-10-6-9(7,2)3/h4,7,10H,1,5-6H2,2-3H3
InChIKeyUXEGTSYHGLHJCX-UHFFFAOYSA-N
XLogP0.99
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 50.99
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

(4S)-3,3-dimethyl-4-prop-1-en-2-ylpyrrolidine
CID 166075509
methyl (3S,4R)-3-methyl-4-prop-2-enylpyrrolidine-3-carboxylate
CID 163446340
[(3R)-4,4-dimethylpyrrolidin-3-yl]-(4-piperidin-4-ylpiperazin-1-yl)methanone
CID 170144874
1-(4,4-dimethylpyrrolidin-3-yl)-3-ethylurea
CID 165445323
[(3S,4S)-4-hydroxy-4-methylpyrrolidin-3-yl]carbamic acid
CID 146268670
2,2-dimethyl-6-azaspiro[3.4]octane-8-carboxylic acid
CID 131143190
tert-butyl N-[(3S)-4,4-dimethylpyrrolidin-3-yl]carbamate
CID 45092197
(3S,4S)-5,5-dimethylpiperidine-3,4-diol
CID 11550031
4-cyclopropyl-4-methylpyrrolidine-3-carboxamide
CID 114486962
(3S,4S)-4-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 96868579
4,4-dimethylpiperidine-3-carboxylic acid
CID 83669924
(3R,4R)-3-fluoro-4-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]pyrrolidine-3-carboxylic acid
CID 166768010

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethylpyrrolidin-3-yl)prop-2-en-1-one?
The IUPAC name of 1-(4,4-dimethylpyrrolidin-3-yl)prop-2-en-1-one (CID 165464428) is 1-(4,4-dimethylpyrrolidin-3-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(4,4-dimethylpyrrolidin-3-yl)prop-2-en-1-one?
The canonical SMILES for 1-(4,4-dimethylpyrrolidin-3-yl)prop-2-en-1-one is C=CC(=O)C1CNCC1(C)C.
What is the InChIKey of 1-(4,4-dimethylpyrrolidin-3-yl)prop-2-en-1-one?
The InChIKey is UXEGTSYHGLHJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO/c1-4-8(11)7-5-10-6-9(7,2)3/h4,7,10H,1,5-6H2,2-3H3.
What are the key properties of 1-(4,4-dimethylpyrrolidin-3-yl)prop-2-en-1-one?
1-(4,4-dimethylpyrrolidin-3-yl)prop-2-en-1-one has a molecular weight of 153.22 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethylpyrrolidin-3-yl)prop-2-en-1-one is sourced from PubChem (CID 165464428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).