8-[(1,1-dioxothiolan-2-yl)methyl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine

C13H24N2O2S — CID 81040614

IUPAC8-[(1,1-dioxothiolan-2-yl)methyl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine
SMILESCNC1CC2CCC(C1)N2CC1CCCS1(=O)=O
InChIInChI=1S/C13H24N2O2S/c1-14-10-7-11-4-5-12(8-10)15(11)9-13-3-2-6-18(13,16)17/h10-14H,2-9H2,1H3
InChIKeyVKBUUZDSFIVDHF-UHFFFAOYSA-N
MW272.41 g/mol
LogP0.78
Rot. Bonds3

About 8-[(1,1-dioxothiolan-2-yl)methyl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine

8-[(1,1-dioxothiolan-2-yl)methyl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 81040614) has the molecular formula C13H24N2O2S and a molecular weight of 272.41 g/mol. Its IUPAC name is 8-[(1,1-dioxothiolan-2-yl)methyl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine.

Molecular Properties

Compound Name8-[(1,1-dioxothiolan-2-yl)methyl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine
PubChem CID81040614
Molecular FormulaC13H24N2O2S
Molecular Weight272.41 g/mol
Exact Mass272.16
IUPAC Name8-[(1,1-dioxothiolan-2-yl)methyl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine
SMILESCNC1CC2CCC(C1)N2CC1CCCS1(=O)=O
InChIInChI=1S/C13H24N2O2S/c1-14-10-7-11-4-5-12(8-10)15(11)9-13-3-2-6-18(13,16)17/h10-14H,2-9H2,1H3
InChIKeyVKBUUZDSFIVDHF-UHFFFAOYSA-N
XLogP0.78
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[(1,1-dioxothiolan-2-yl)methyl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine?
The IUPAC name of 8-[(1,1-dioxothiolan-2-yl)methyl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine (CID 81040614) is 8-[(1,1-dioxothiolan-2-yl)methyl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine.
What is the SMILES notation for 8-[(1,1-dioxothiolan-2-yl)methyl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine?
The canonical SMILES for 8-[(1,1-dioxothiolan-2-yl)methyl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine is CNC1CC2CCC(C1)N2CC1CCCS1(=O)=O.
What is the InChIKey of 8-[(1,1-dioxothiolan-2-yl)methyl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine?
The InChIKey is VKBUUZDSFIVDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2S/c1-14-10-7-11-4-5-12(8-10)15(11)9-13-3-2-6-18(13,16)17/h10-14H,2-9H2,1H3.
What are the key properties of 8-[(1,1-dioxothiolan-2-yl)methyl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine?
8-[(1,1-dioxothiolan-2-yl)methyl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine has a molecular weight of 272.41 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1,1-dioxothiolan-2-yl)methyl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine is sourced from PubChem (CID 81040614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).