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

C14H19NO6S — CID 59623127

IUPAC(3-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylamino)acetate
SMILESC=C(C)C(=O)NCC(=O)OC1C2CC3C(C2)S(=O)(=O)OC31C
InChIInChI=1S/C14H19NO6S/c1-7(2)13(17)15-6-11(16)20-12-8-4-9-10(5-8)22(18,19)21-14(9,12)3/h8-10,12H,1,4-6H2,2-3H3,(H,15,17)
InChIKeyWAHPKUHMEMOHPI-UHFFFAOYSA-N
MW329.37 g/mol
LogP0.12
Rot. Bonds4

About (3-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylamino)acetate

(3-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylamino)acetate (PubChem CID 59623127) has the molecular formula C14H19NO6S and a molecular weight of 329.37 g/mol. Its IUPAC name is (3-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylamino)acetate.

Molecular Properties

Compound Name(3-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylamino)acetate
PubChem CID59623127
Molecular FormulaC14H19NO6S
Molecular Weight329.37 g/mol
Exact Mass329.09
IUPAC Name(3-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylamino)acetate
SMILESC=C(C)C(=O)NCC(=O)OC1C2CC3C(C2)S(=O)(=O)OC31C
InChIInChI=1S/C14H19NO6S/c1-7(2)13(17)15-6-11(16)20-12-8-4-9-10(5-8)22(18,19)21-14(9,12)3/h8-10,12H,1,4-6H2,2-3H3,(H,15,17)
InChIKeyWAHPKUHMEMOHPI-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'}

Analyze (3-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylamino)acetate with MolForge

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Launch Full Analysis

Related Compounds

1,1-difluoro-2-[(3-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethanesulfonic acid
CID 89000413
(8,8-dimethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylamino)acetate
CID 59623413
(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
(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylamino)acetate
CID 59623291
(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylsulfanyl)acetate;(1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylsulfanyl)acetate;(3-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylsulfanyl)acetate;(9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylsulfanyl)acetate
CID 161349163
6-methoxy-1-methyl-5-[2-(2-methylprop-2-enoylamino)acetyl]oxy-7-oxabicyclo[2.2.1]heptane-2-sulfinate
CID 118070623
(3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate
CID 58734533
(4-methyl-5-oxooxolan-3-yl) 2-(2-methylprop-2-enoylamino)acetate
CID 58186203
6-methoxy-5-methyl-3-[2-(2-methylprop-2-enoylamino)acetyl]oxybicyclo[2.2.1]heptane-2-sulfinate
CID 118070692
[2-[(1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 59623439
[2-[(3-methyl-5-oxo-4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 59623395
(5-isocyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-(2-methylprop-2-enoylamino)acetate
CID 58186340

Frequently Asked Questions

What is the IUPAC name of (3-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylamino)acetate?
The IUPAC name of (3-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylamino)acetate (CID 59623127) is (3-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylamino)acetate.
What is the SMILES notation for (3-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylamino)acetate?
The canonical SMILES for (3-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylamino)acetate is C=C(C)C(=O)NCC(=O)OC1C2CC3C(C2)S(=O)(=O)OC31C.
What is the InChIKey of (3-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylamino)acetate?
The InChIKey is WAHPKUHMEMOHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6S/c1-7(2)13(17)15-6-11(16)20-12-8-4-9-10(5-8)22(18,19)21-14(9,12)3/h8-10,12H,1,4-6H2,2-3H3,(H,15,17).
What are the key properties of (3-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylamino)acetate?
(3-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-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 (3-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylamino)acetate is sourced from PubChem (CID 59623127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).