2-[1-(1,1-dioxothiolane-3-carbonyl)pyrrolidin-2-yl]-1-phenylethanone

C17H21NO4S — CID 136513735

IUPAC2-[1-(1,1-dioxothiolane-3-carbonyl)pyrrolidin-2-yl]-1-phenylethanone
SMILESO=C(CC1CCCN1C(=O)C1CCS(=O)(=O)C1)c1ccccc1
InChIInChI=1S/C17H21NO4S/c19-16(13-5-2-1-3-6-13)11-15-7-4-9-18(15)17(20)14-8-10-23(21,22)12-14/h1-3,5-6,14-15H,4,7-12H2
InChIKeyGWGMUSDXAHDTDD-UHFFFAOYSA-N
MW335.42 g/mol
LogP1.69
Rot. Bonds4

About 2-[1-(1,1-dioxothiolane-3-carbonyl)pyrrolidin-2-yl]-1-phenylethanone

2-[1-(1,1-dioxothiolane-3-carbonyl)pyrrolidin-2-yl]-1-phenylethanone (PubChem CID 136513735) has the molecular formula C17H21NO4S and a molecular weight of 335.42 g/mol. Its IUPAC name is 2-[1-(1,1-dioxothiolane-3-carbonyl)pyrrolidin-2-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[1-(1,1-dioxothiolane-3-carbonyl)pyrrolidin-2-yl]-1-phenylethanone
PubChem CID136513735
Molecular FormulaC17H21NO4S
Molecular Weight335.42 g/mol
Exact Mass335.12
IUPAC Name2-[1-(1,1-dioxothiolane-3-carbonyl)pyrrolidin-2-yl]-1-phenylethanone
SMILESO=C(CC1CCCN1C(=O)C1CCS(=O)(=O)C1)c1ccccc1
InChIInChI=1S/C17H21NO4S/c19-16(13-5-2-1-3-6-13)11-15-7-4-9-18(15)17(20)14-8-10-23(21,22)12-14/h1-3,5-6,14-15H,4,7-12H2
InChIKeyGWGMUSDXAHDTDD-UHFFFAOYSA-N
XLogP1.69
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1,1-dioxothiolan-3-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636225
methyl 2-[1-(1,1-dioxothiolane-3-carbonyl)piperidin-2-yl]acetate
CID 61010521
benzyl (2S)-2-phenacylpyrrolidine-1-carboxylate
CID 164675638
2-[1-(4-acetylbenzoyl)pyrrolidin-2-yl]-1-phenylethanone
CID 75425281
[(3S)-1,1-dioxothiolan-3-yl]-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 95319762
2-[(2S)-1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]pyrrolidin-2-yl]-1-phenylethanone
CID 129424810
1-(1,1-dioxothiolane-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 43355636
1-phenyl-2-[(2S)-1-(thiophene-3-carbonyl)pyrrolidin-2-yl]ethanone
CID 97041732
1-phenyl-2-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone
CID 122138155
2-[(2S)-1-(4-aminopyrimidine-5-carbonyl)azepan-2-yl]-1-phenylethanone
CID 99840803
2-(1-benzylpyrrolidin-2-yl)-1-phenylethanone
CID 122375252
[(3R)-1,1-dioxothiolan-3-yl]-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 129430501

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,1-dioxothiolane-3-carbonyl)pyrrolidin-2-yl]-1-phenylethanone?
The IUPAC name of 2-[1-(1,1-dioxothiolane-3-carbonyl)pyrrolidin-2-yl]-1-phenylethanone (CID 136513735) is 2-[1-(1,1-dioxothiolane-3-carbonyl)pyrrolidin-2-yl]-1-phenylethanone.
What is the SMILES notation for 2-[1-(1,1-dioxothiolane-3-carbonyl)pyrrolidin-2-yl]-1-phenylethanone?
The canonical SMILES for 2-[1-(1,1-dioxothiolane-3-carbonyl)pyrrolidin-2-yl]-1-phenylethanone is O=C(CC1CCCN1C(=O)C1CCS(=O)(=O)C1)c1ccccc1.
What is the InChIKey of 2-[1-(1,1-dioxothiolane-3-carbonyl)pyrrolidin-2-yl]-1-phenylethanone?
The InChIKey is GWGMUSDXAHDTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4S/c19-16(13-5-2-1-3-6-13)11-15-7-4-9-18(15)17(20)14-8-10-23(21,22)12-14/h1-3,5-6,14-15H,4,7-12H2.
What are the key properties of 2-[1-(1,1-dioxothiolane-3-carbonyl)pyrrolidin-2-yl]-1-phenylethanone?
2-[1-(1,1-dioxothiolane-3-carbonyl)pyrrolidin-2-yl]-1-phenylethanone has a molecular weight of 335.42 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,1-dioxothiolane-3-carbonyl)pyrrolidin-2-yl]-1-phenylethanone is sourced from PubChem (CID 136513735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).