1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-2,3,5,6,7,8-hexahydropyrrolizin-1-ol

C12H22N2O3S — CID 82855670

IUPAC1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-2,3,5,6,7,8-hexahydropyrrolizin-1-ol
SMILESNCC1(C2(O)CCN3CCCC32)CCS(=O)(=O)C1
InChIInChI=1S/C12H22N2O3S/c13-8-11(4-7-18(16,17)9-11)12(15)3-6-14-5-1-2-10(12)14/h10,15H,1-9,13H2
InChIKeyHNDFSSYYPMWRSS-UHFFFAOYSA-N
MW274.39 g/mol
LogP-0.65
Rot. Bonds2

About 1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-2,3,5,6,7,8-hexahydropyrrolizin-1-ol

1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-2,3,5,6,7,8-hexahydropyrrolizin-1-ol (PubChem CID 82855670) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-2,3,5,6,7,8-hexahydropyrrolizin-1-ol.

Molecular Properties

Compound Name1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-2,3,5,6,7,8-hexahydropyrrolizin-1-ol
PubChem CID82855670
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-2,3,5,6,7,8-hexahydropyrrolizin-1-ol
SMILESNCC1(C2(O)CCN3CCCC32)CCS(=O)(=O)C1
InChIInChI=1S/C12H22N2O3S/c13-8-11(4-7-18(16,17)9-11)12(15)3-6-14-5-1-2-10(12)14/h10,15H,1-9,13H2
InChIKeyHNDFSSYYPMWRSS-UHFFFAOYSA-N
XLogP-0.65
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-2,3,5,6,7,8-hexahydropyrrolizin-1-ol?
The IUPAC name of 1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-2,3,5,6,7,8-hexahydropyrrolizin-1-ol (CID 82855670) is 1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-2,3,5,6,7,8-hexahydropyrrolizin-1-ol.
What is the SMILES notation for 1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-2,3,5,6,7,8-hexahydropyrrolizin-1-ol?
The canonical SMILES for 1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-2,3,5,6,7,8-hexahydropyrrolizin-1-ol is NCC1(C2(O)CCN3CCCC32)CCS(=O)(=O)C1.
What is the InChIKey of 1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-2,3,5,6,7,8-hexahydropyrrolizin-1-ol?
The InChIKey is HNDFSSYYPMWRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c13-8-11(4-7-18(16,17)9-11)12(15)3-6-14-5-1-2-10(12)14/h10,15H,1-9,13H2.
What are the key properties of 1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-2,3,5,6,7,8-hexahydropyrrolizin-1-ol?
1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-2,3,5,6,7,8-hexahydropyrrolizin-1-ol has a molecular weight of 274.39 g/mol, XLogP of -0.65, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-2,3,5,6,7,8-hexahydropyrrolizin-1-ol is sourced from PubChem (CID 82855670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).