[(3R)-1,1-dioxothiolan-3-yl]-ethyl-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]azanium

C14H20NO5S+ — CID 9242119

IUPAC[(3R)-1,1-dioxothiolan-3-yl]-ethyl-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]azanium
SMILESCC[NH+](Cc1cc2c(cc1O)OCO2)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H19NO5S/c1-2-15(11-3-4-21(17,18)8-11)7-10-5-13-14(6-12(10)16)20-9-19-13/h5-6,11,16H,2-4,7-9H2,1H3/p+1/t11-/m1/s1
InChIKeyBBOUBVGLSOCYLR-LLVKDONJSA-O
MW314.38 g/mol
LogP-0.29
Rot. Bonds4

About [(3R)-1,1-dioxothiolan-3-yl]-ethyl-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]azanium

[(3R)-1,1-dioxothiolan-3-yl]-ethyl-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]azanium (PubChem CID 9242119) has the molecular formula C14H20NO5S+ and a molecular weight of 314.38 g/mol. Its IUPAC name is [(3R)-1,1-dioxothiolan-3-yl]-ethyl-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]azanium.

Molecular Properties

Compound Name[(3R)-1,1-dioxothiolan-3-yl]-ethyl-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]azanium
PubChem CID9242119
Molecular FormulaC14H20NO5S+
Molecular Weight314.38 g/mol
Exact Mass314.11
IUPAC Name[(3R)-1,1-dioxothiolan-3-yl]-ethyl-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]azanium
SMILESCC[NH+](Cc1cc2c(cc1O)OCO2)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H19NO5S/c1-2-15(11-3-4-21(17,18)8-11)7-10-5-13-14(6-12(10)16)20-9-19-13/h5-6,11,16H,2-4,7-9H2,1H3/p+1/t11-/m1/s1
InChIKeyBBOUBVGLSOCYLR-LLVKDONJSA-O
XLogP-0.29
TPSA77.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1,1-dioxothiolan-3-yl]-ethyl-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]azanium?
The IUPAC name of [(3R)-1,1-dioxothiolan-3-yl]-ethyl-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]azanium (CID 9242119) is [(3R)-1,1-dioxothiolan-3-yl]-ethyl-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]azanium.
What is the SMILES notation for [(3R)-1,1-dioxothiolan-3-yl]-ethyl-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]azanium?
The canonical SMILES for [(3R)-1,1-dioxothiolan-3-yl]-ethyl-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]azanium is CC[NH+](Cc1cc2c(cc1O)OCO2)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [(3R)-1,1-dioxothiolan-3-yl]-ethyl-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]azanium?
The InChIKey is BBOUBVGLSOCYLR-LLVKDONJSA-O. The full InChI is InChI=1S/C14H19NO5S/c1-2-15(11-3-4-21(17,18)8-11)7-10-5-13-14(6-12(10)16)20-9-19-13/h5-6,11,16H,2-4,7-9H2,1H3/p+1/t11-/m1/s1.
What are the key properties of [(3R)-1,1-dioxothiolan-3-yl]-ethyl-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]azanium?
[(3R)-1,1-dioxothiolan-3-yl]-ethyl-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]azanium has a molecular weight of 314.38 g/mol, XLogP of -0.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1,1-dioxothiolan-3-yl]-ethyl-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]azanium is sourced from PubChem (CID 9242119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).