1-[(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]prop-2-en-1-one

C11H19NO3S — CID 57148347

IUPAC1-[(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]prop-2-en-1-one
SMILESC=CC(=O)C1CN(S(C)(=O)=O)C[C@@H]1CCC
InChIInChI=1S/C11H19NO3S/c1-4-6-9-7-12(16(3,14)15)8-10(9)11(13)5-2/h5,9-10H,2,4,6-8H2,1,3H3/t9-,10?/m0/s1
InChIKeyUCCDUZGRCNNUNA-RGURZIINSA-N
MW245.34 g/mol
LogP1.05
Rot. Bonds5

About 1-[(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]prop-2-en-1-one

1-[(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]prop-2-en-1-one (PubChem CID 57148347) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is 1-[(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]prop-2-en-1-one
PubChem CID57148347
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Name1-[(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]prop-2-en-1-one
SMILESC=CC(=O)C1CN(S(C)(=O)=O)C[C@@H]1CCC
InChIInChI=1S/C11H19NO3S/c1-4-6-9-7-12(16(3,14)15)8-10(9)11(13)5-2/h5,9-10H,2,4,6-8H2,1,3H3/t9-,10?/m0/s1
InChIKeyUCCDUZGRCNNUNA-RGURZIINSA-N
XLogP1.05
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(azepin-1-yl)-1-[(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]ethanone
CID 57258498
1-[(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]-4-pyrrolidin-1-ylbutan-1-one
CID 57228211
[(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 57186970
1-[(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]-10-morpholin-4-yldecan-1-one
CID 57254645
1-(1-methyl-3-propylpiperidin-2-yl)prop-2-en-1-one
CID 168877589
1-methylsulfonyl-N-prop-2-enylazetidine-3-carboxamide
CID 90513052
(4R)-3-[4-(bromomethyl)phenyl]sulfonyl-1-methylsulfonyl-4-propylpyrrolidine
CID 57299458
(3R)-1-methylsulfonyl-3-propyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine
CID 57230110
5-[(3S,4S)-3-carboxy-4-propylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylic acid
CID 70741309
4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-amine
CID 131124354
2-(3-methyl-1,2-oxazol-5-yl)-N-[(3R,4S)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]acetamide
CID 72939147
1,6-dimethyl-N-[(3R,4S)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]-2-oxopyridine-3-carboxamide
CID 72862071

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]prop-2-en-1-one?
The IUPAC name of 1-[(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]prop-2-en-1-one (CID 57148347) is 1-[(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]prop-2-en-1-one is C=CC(=O)C1CN(S(C)(=O)=O)C[C@@H]1CCC.
What is the InChIKey of 1-[(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]prop-2-en-1-one?
The InChIKey is UCCDUZGRCNNUNA-RGURZIINSA-N. The full InChI is InChI=1S/C11H19NO3S/c1-4-6-9-7-12(16(3,14)15)8-10(9)11(13)5-2/h5,9-10H,2,4,6-8H2,1,3H3/t9-,10?/m0/s1.
What are the key properties of 1-[(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]prop-2-en-1-one?
1-[(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]prop-2-en-1-one has a molecular weight of 245.34 g/mol, XLogP of 1.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]prop-2-en-1-one is sourced from PubChem (CID 57148347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).