1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2-(1,1-dioxothiolan-3-yl)ethanone

C13H22N2O3S — CID 61234404

IUPAC1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2-(1,1-dioxothiolan-3-yl)ethanone
SMILESNC1CC2CCC(C1)N2C(=O)CC1CCS(=O)(=O)C1
InChIInChI=1S/C13H22N2O3S/c14-10-6-11-1-2-12(7-10)15(11)13(16)5-9-3-4-19(17,18)8-9/h9-12H,1-8,14H2
InChIKeyAZFYLGWLRIOWOK-UHFFFAOYSA-N
MW286.40 g/mol
LogP0.29
Rot. Bonds2

About 1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2-(1,1-dioxothiolan-3-yl)ethanone

1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2-(1,1-dioxothiolan-3-yl)ethanone (PubChem CID 61234404) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is 1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2-(1,1-dioxothiolan-3-yl)ethanone.

Molecular Properties

Compound Name1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2-(1,1-dioxothiolan-3-yl)ethanone
PubChem CID61234404
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Name1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2-(1,1-dioxothiolan-3-yl)ethanone
SMILESNC1CC2CCC(C1)N2C(=O)CC1CCS(=O)(=O)C1
InChIInChI=1S/C13H22N2O3S/c14-10-6-11-1-2-12(7-10)15(11)13(16)5-9-3-4-19(17,18)8-9/h9-12H,1-8,14H2
InChIKeyAZFYLGWLRIOWOK-UHFFFAOYSA-N
XLogP0.29
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2-(1,1-dioxothiolan-3-yl)ethanone with MolForge

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Related Compounds

1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-(1,1-dioxothiolan-3-yl)ethanone
CID 79403357
3-[2-(1,1-dioxothiolan-3-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63791093
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
(5S)-3-amino-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 146425848
2-(1,1-dioxothiolan-3-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone
CID 63250693
3-[1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidin-4-yl]propanoic acid
CID 62217837
1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-methylbutan-1-one
CID 61233677
1-(2-cyclohexylpyrrolidin-1-yl)-2-(1,1-dioxothiolan-3-yl)ethanone
CID 56816745
1-(1,1-dioxothiolan-3-yl)-3-ethoxypropan-2-one
CID 105114648
ethyl 1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidine-2-carboxylate
CID 78915883
4-[2-(1,1-dioxothiolan-3-yl)acetyl]piperazin-2-one
CID 55023787

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2-(1,1-dioxothiolan-3-yl)ethanone?
The IUPAC name of 1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2-(1,1-dioxothiolan-3-yl)ethanone (CID 61234404) is 1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2-(1,1-dioxothiolan-3-yl)ethanone.
What is the SMILES notation for 1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2-(1,1-dioxothiolan-3-yl)ethanone?
The canonical SMILES for 1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2-(1,1-dioxothiolan-3-yl)ethanone is NC1CC2CCC(C1)N2C(=O)CC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2-(1,1-dioxothiolan-3-yl)ethanone?
The InChIKey is AZFYLGWLRIOWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c14-10-6-11-1-2-12(7-10)15(11)13(16)5-9-3-4-19(17,18)8-9/h9-12H,1-8,14H2.
What are the key properties of 1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2-(1,1-dioxothiolan-3-yl)ethanone?
1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2-(1,1-dioxothiolan-3-yl)ethanone has a molecular weight of 286.40 g/mol, XLogP of 0.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2-(1,1-dioxothiolan-3-yl)ethanone is sourced from PubChem (CID 61234404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).