(7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate

C14H19NO6S — CID 59623205

IUPAC(7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate
SMILESC=C(C)C(=O)NCC(=O)OC1C2CC3OS(=O)(=O)C1C3(C)C2
InChIInChI=1S/C14H19NO6S/c1-7(2)13(17)15-6-10(16)20-11-8-4-9-14(3,5-8)12(11)22(18,19)21-9/h8-9,11-12H,1,4-6H2,2-3H3,(H,15,17)
InChIKeyWIAMKPNAYPVJSH-UHFFFAOYSA-N
MW329.37 g/mol
LogP0.12
Rot. Bonds4

About (7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate

(7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate (PubChem CID 59623205) has the molecular formula C14H19NO6S and a molecular weight of 329.37 g/mol. Its IUPAC name is (7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate.

Molecular Properties

Compound Name(7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate
PubChem CID59623205
Molecular FormulaC14H19NO6S
Molecular Weight329.37 g/mol
Exact Mass329.09
IUPAC Name(7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate
SMILESC=C(C)C(=O)NCC(=O)OC1C2CC3OS(=O)(=O)C1C3(C)C2
InChIInChI=1S/C14H19NO6S/c1-7(2)13(17)15-6-10(16)20-11-8-4-9-14(3,5-8)12(11)22(18,19)21-9/h8-9,11-12H,1,4-6H2,2-3H3,(H,15,17)
InChIKeyWIAMKPNAYPVJSH-UHFFFAOYSA-N
XLogP0.12
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate?
The IUPAC name of (7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate (CID 59623205) is (7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate.
What is the SMILES notation for (7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate?
The canonical SMILES for (7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate is C=C(C)C(=O)NCC(=O)OC1C2CC3OS(=O)(=O)C1C3(C)C2.
What is the InChIKey of (7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate?
The InChIKey is WIAMKPNAYPVJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6S/c1-7(2)13(17)15-6-10(16)20-11-8-4-9-14(3,5-8)12(11)22(18,19)21-9/h8-9,11-12H,1,4-6H2,2-3H3,(H,15,17).
What are the key properties of (7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate?
(7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate has a molecular weight of 329.37 g/mol, XLogP of 0.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate is sourced from PubChem (CID 59623205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).