2-(1,1-dioxothiolan-3-yl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone

C11H19NO4S — CID 79029120

IUPAC2-(1,1-dioxothiolan-3-yl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(CC1CCS(=O)(=O)C1)N1CCC[C@@H]1CO
InChIInChI=1S/C11H19NO4S/c13-7-10-2-1-4-12(10)11(14)6-9-3-5-17(15,16)8-9/h9-10,13H,1-8H2/t9?,10-/m1/s1
InChIKeyXBINUCQUZODEKP-QVDQXJPCSA-N
MW261.34 g/mol
LogP-0.21
Rot. Bonds3

About 2-(1,1-dioxothiolan-3-yl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone

2-(1,1-dioxothiolan-3-yl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone (PubChem CID 79029120) has the molecular formula C11H19NO4S and a molecular weight of 261.34 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
PubChem CID79029120
Molecular FormulaC11H19NO4S
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC Name2-(1,1-dioxothiolan-3-yl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(CC1CCS(=O)(=O)C1)N1CCC[C@@H]1CO
InChIInChI=1S/C11H19NO4S/c13-7-10-2-1-4-12(10)11(14)6-9-3-5-17(15,16)8-9/h9-10,13H,1-8H2/t9?,10-/m1/s1
InChIKeyXBINUCQUZODEKP-QVDQXJPCSA-N
XLogP-0.21
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidin-2-yl]acetate
CID 61009428
1-(2-cyclohexylpyrrolidin-1-yl)-2-(1,1-dioxothiolan-3-yl)ethanone
CID 56816745
2-[(3S)-1,1-dioxothiolan-3-yl]-1-[(2S)-2-(2-methylbutan-2-yl)pyrrolidin-1-yl]ethanone
CID 97325895
1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidine-2-carboxylic acid
CID 43649109
2-(1,1-dioxothiolan-3-yl)sulfanyl-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43572871
2-(1,1-dioxothiolan-3-yl)-1-(2-pyrrolidin-2-ylpyrrolidin-1-yl)ethanone
CID 62273014
(1,1-dioxothiolan-3-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636225
2-(3-aminocyclohexyl)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 55211733
ethyl 1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidine-2-carboxylate
CID 78915883
2-(azetidin-3-yl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116634525
2-bromo-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 63680489
2-[(3S)-1,1-dioxothiolan-3-yl]-1-[(2R)-2-[(1R)-1-phenylpropyl]pyrrolidin-1-yl]ethanone
CID 124832355

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone (CID 79029120) is 2-(1,1-dioxothiolan-3-yl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone is O=C(CC1CCS(=O)(=O)C1)N1CCC[C@@H]1CO.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is XBINUCQUZODEKP-QVDQXJPCSA-N. The full InChI is InChI=1S/C11H19NO4S/c13-7-10-2-1-4-12(10)11(14)6-9-3-5-17(15,16)8-9/h9-10,13H,1-8H2/t9?,10-/m1/s1.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
2-(1,1-dioxothiolan-3-yl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 261.34 g/mol, XLogP of -0.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 79029120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).