1-(2-cyclohexylpyrrolidin-1-yl)-2-(1,1-dioxothiolan-3-yl)ethanone

C16H27NO3S — CID 56816745

IUPAC1-(2-cyclohexylpyrrolidin-1-yl)-2-(1,1-dioxothiolan-3-yl)ethanone
SMILESO=C(CC1CCS(=O)(=O)C1)N1CCCC1C1CCCCC1
InChIInChI=1S/C16H27NO3S/c18-16(11-13-8-10-21(19,20)12-13)17-9-4-7-15(17)14-5-2-1-3-6-14/h13-15H,1-12H2
InChIKeyHUUANIGGYKJHEQ-UHFFFAOYSA-N
MW313.46 g/mol
LogP2.38
Rot. Bonds3

About 1-(2-cyclohexylpyrrolidin-1-yl)-2-(1,1-dioxothiolan-3-yl)ethanone

1-(2-cyclohexylpyrrolidin-1-yl)-2-(1,1-dioxothiolan-3-yl)ethanone (PubChem CID 56816745) has the molecular formula C16H27NO3S and a molecular weight of 313.46 g/mol. Its IUPAC name is 1-(2-cyclohexylpyrrolidin-1-yl)-2-(1,1-dioxothiolan-3-yl)ethanone.

Molecular Properties

Compound Name1-(2-cyclohexylpyrrolidin-1-yl)-2-(1,1-dioxothiolan-3-yl)ethanone
PubChem CID56816745
Molecular FormulaC16H27NO3S
Molecular Weight313.46 g/mol
Exact Mass313.17
IUPAC Name1-(2-cyclohexylpyrrolidin-1-yl)-2-(1,1-dioxothiolan-3-yl)ethanone
SMILESO=C(CC1CCS(=O)(=O)C1)N1CCCC1C1CCCCC1
InChIInChI=1S/C16H27NO3S/c18-16(11-13-8-10-21(19,20)12-13)17-9-4-7-15(17)14-5-2-1-3-6-14/h13-15H,1-12H2
InChIKeyHUUANIGGYKJHEQ-UHFFFAOYSA-N
XLogP2.38
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.46
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,1-dioxothiolan-3-yl)-1-(2-pyrrolidin-2-ylpyrrolidin-1-yl)ethanone
CID 62273014
2-(1,1-dioxothiolan-3-yl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 79029120
1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidine-2-carboxylic acid
CID 43649109
2-[(3S)-1,1-dioxothiolan-3-yl]-1-[(2S)-2-(2-methylbutan-2-yl)pyrrolidin-1-yl]ethanone
CID 97325895
1-(2-cyclohexylpyrrolidin-1-yl)-2-piperidin-3-ylethanone
CID 62675266
2-cyclohexyl-1-[(2S)-2-piperidin-4-ylpyrrolidin-1-yl]ethanone
CID 93394797
2-amino-1-(2-cyclohexylpyrrolidin-1-yl)ethanone
CID 60946954
1,4-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butane-1,4-dione
CID 66795041
ethyl 1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidine-2-carboxylate
CID 78915883
methyl 2-[1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidin-2-yl]acetate
CID 61009428
2-[(3S)-1,1-dioxothiolan-3-yl]-1-[(2R)-2-[(1R)-1-phenylpropyl]pyrrolidin-1-yl]ethanone
CID 124832355
2-[(3S)-1,1-dioxothiolan-3-yl]-1-[(2S)-2-[(1R)-1-phenylpropyl]pyrrolidin-1-yl]ethanone
CID 124832356

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclohexylpyrrolidin-1-yl)-2-(1,1-dioxothiolan-3-yl)ethanone?
The IUPAC name of 1-(2-cyclohexylpyrrolidin-1-yl)-2-(1,1-dioxothiolan-3-yl)ethanone (CID 56816745) is 1-(2-cyclohexylpyrrolidin-1-yl)-2-(1,1-dioxothiolan-3-yl)ethanone.
What is the SMILES notation for 1-(2-cyclohexylpyrrolidin-1-yl)-2-(1,1-dioxothiolan-3-yl)ethanone?
The canonical SMILES for 1-(2-cyclohexylpyrrolidin-1-yl)-2-(1,1-dioxothiolan-3-yl)ethanone is O=C(CC1CCS(=O)(=O)C1)N1CCCC1C1CCCCC1.
What is the InChIKey of 1-(2-cyclohexylpyrrolidin-1-yl)-2-(1,1-dioxothiolan-3-yl)ethanone?
The InChIKey is HUUANIGGYKJHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3S/c18-16(11-13-8-10-21(19,20)12-13)17-9-4-7-15(17)14-5-2-1-3-6-14/h13-15H,1-12H2.
What are the key properties of 1-(2-cyclohexylpyrrolidin-1-yl)-2-(1,1-dioxothiolan-3-yl)ethanone?
1-(2-cyclohexylpyrrolidin-1-yl)-2-(1,1-dioxothiolan-3-yl)ethanone has a molecular weight of 313.46 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclohexylpyrrolidin-1-yl)-2-(1,1-dioxothiolan-3-yl)ethanone is sourced from PubChem (CID 56816745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).