[3-(1-amino-1-oxopropan-2-yl)-6-fluoro-2,3-dihydro-1H-inden-1-yl] methanesulfonate;propane

C16H24FNO4S — CID 87946706

IUPAC[3-(1-amino-1-oxopropan-2-yl)-6-fluoro-2,3-dihydro-1H-inden-1-yl] methanesulfonate;propane
SMILESCC(C(N)=O)C1CC(OS(C)(=O)=O)c2cc(F)ccc21.CCC
InChIInChI=1S/C13H16FNO4S.C3H8/c1-7(13(15)16)10-6-12(19-20(2,17)18)11-5-8(14)3-4-9(10)11;1-3-2/h3-5,7,10,12H,6H2,1-2H3,(H2,15,16);3H2,1-2H3
InChIKeyBSUNAIWKIFPPSM-UHFFFAOYSA-N
MW345.44 g/mol
LogP2.87
Rot. Bonds4

About [3-(1-amino-1-oxopropan-2-yl)-6-fluoro-2,3-dihydro-1H-inden-1-yl] methanesulfonate;propane

[3-(1-amino-1-oxopropan-2-yl)-6-fluoro-2,3-dihydro-1H-inden-1-yl] methanesulfonate;propane (PubChem CID 87946706) has the molecular formula C16H24FNO4S and a molecular weight of 345.44 g/mol. Its IUPAC name is [3-(1-amino-1-oxopropan-2-yl)-6-fluoro-2,3-dihydro-1H-inden-1-yl] methanesulfonate;propane.

Molecular Properties

Compound Name[3-(1-amino-1-oxopropan-2-yl)-6-fluoro-2,3-dihydro-1H-inden-1-yl] methanesulfonate;propane
PubChem CID87946706
Molecular FormulaC16H24FNO4S
Molecular Weight345.44 g/mol
Exact Mass345.14
IUPAC Name[3-(1-amino-1-oxopropan-2-yl)-6-fluoro-2,3-dihydro-1H-inden-1-yl] methanesulfonate;propane
SMILESCC(C(N)=O)C1CC(OS(C)(=O)=O)c2cc(F)ccc21.CCC
InChIInChI=1S/C13H16FNO4S.C3H8/c1-7(13(15)16)10-6-12(19-20(2,17)18)11-5-8(14)3-4-9(10)11;1-3-2/h3-5,7,10,12H,6H2,1-2H3,(H2,15,16);3H2,1-2H3
InChIKeyBSUNAIWKIFPPSM-UHFFFAOYSA-N
XLogP2.87
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(1-amino-1-oxopropan-2-yl)-6-fluoro-2,3-dihydro-1H-inden-1-yl] methanesulfonate;propane?
The IUPAC name of [3-(1-amino-1-oxopropan-2-yl)-6-fluoro-2,3-dihydro-1H-inden-1-yl] methanesulfonate;propane (CID 87946706) is [3-(1-amino-1-oxopropan-2-yl)-6-fluoro-2,3-dihydro-1H-inden-1-yl] methanesulfonate;propane.
What is the SMILES notation for [3-(1-amino-1-oxopropan-2-yl)-6-fluoro-2,3-dihydro-1H-inden-1-yl] methanesulfonate;propane?
The canonical SMILES for [3-(1-amino-1-oxopropan-2-yl)-6-fluoro-2,3-dihydro-1H-inden-1-yl] methanesulfonate;propane is CC(C(N)=O)C1CC(OS(C)(=O)=O)c2cc(F)ccc21.CCC.
What is the InChIKey of [3-(1-amino-1-oxopropan-2-yl)-6-fluoro-2,3-dihydro-1H-inden-1-yl] methanesulfonate;propane?
The InChIKey is BSUNAIWKIFPPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4S.C3H8/c1-7(13(15)16)10-6-12(19-20(2,17)18)11-5-8(14)3-4-9(10)11;1-3-2/h3-5,7,10,12H,6H2,1-2H3,(H2,15,16);3H2,1-2H3.
What are the key properties of [3-(1-amino-1-oxopropan-2-yl)-6-fluoro-2,3-dihydro-1H-inden-1-yl] methanesulfonate;propane?
[3-(1-amino-1-oxopropan-2-yl)-6-fluoro-2,3-dihydro-1H-inden-1-yl] methanesulfonate;propane has a molecular weight of 345.44 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-amino-1-oxopropan-2-yl)-6-fluoro-2,3-dihydro-1H-inden-1-yl] methanesulfonate;propane is sourced from PubChem (CID 87946706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).