2-[[2-[(7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]amino]ethyl 2,2-dimethylbutanoate

C18H29NO7S — CID 147937762

IUPAC2-[[2-[(7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]amino]ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCNC(=O)COC1C2CC3C(C)(C2)C1OS3(=O)=O
InChIInChI=1S/C18H29NO7S/c1-5-17(2,3)16(21)24-7-6-19-13(20)10-25-14-11-8-12-18(4,9-11)15(14)26-27(12,22)23/h11-12,14-15H,5-10H2,1-4H3,(H,19,20)
InChIKeyILDCITGBIHYARB-UHFFFAOYSA-N
MW403.50 g/mol
LogP0.99
Rot. Bonds8

About 2-[[2-[(7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]amino]ethyl 2,2-dimethylbutanoate

2-[[2-[(7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]amino]ethyl 2,2-dimethylbutanoate (PubChem CID 147937762) has the molecular formula C18H29NO7S and a molecular weight of 403.50 g/mol. Its IUPAC name is 2-[[2-[(7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]amino]ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-[[2-[(7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]amino]ethyl 2,2-dimethylbutanoate
PubChem CID147937762
Molecular FormulaC18H29NO7S
Molecular Weight403.50 g/mol
Exact Mass403.17
IUPAC Name2-[[2-[(7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]amino]ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCNC(=O)COC1C2CC3C(C)(C2)C1OS3(=O)=O
InChIInChI=1S/C18H29NO7S/c1-5-17(2,3)16(21)24-7-6-19-13(20)10-25-14-11-8-12-18(4,9-11)15(14)26-27(12,22)23/h11-12,14-15H,5-10H2,1-4H3,(H,19,20)
InChIKeyILDCITGBIHYARB-UHFFFAOYSA-N
XLogP0.99
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[2-[(7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]amino]ethyl 2,2-dimethylbutanoate with MolForge

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Related Compounds

(7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2,2-dimethylbutanoylsulfanyl)acetate
CID 158876554
2-[(8,8-dimethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonylamino]ethyl 2,2-dimethylbutanoate
CID 157334138
2-(carbamoylamino)ethyl 2,2-dimethylbutanoate
CID 153178486
2-[2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoacetyl]oxyethyl 2,2-dimethylbutanoate
CID 58611640
3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]adamantane-1-carboxylic acid
CID 20761298
2-hydroxyethyl 2,2-dimethylbutanoate;2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate
CID 91147107
2-[(2,4-dimethyl-3-propan-2-ylpentan-3-yl)oxycarbonylamino]ethyl 2,2-dimethylbutanoate
CID 160743498
2-[(2-phenylacetyl)amino]ethyl 2,2-dimethylbutanoate
CID 159462856
[4-[(5-methyl-2-adamantyl)oxy]-4-oxobutyl] 2,2-dimethylbutanoate
CID 59326379
2-(3,3-difluorobutoxycarbonylamino)ethyl 2,2-dimethylbutanoate
CID 89446879
2-[2-(prop-1-en-2-yloxymethoxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate
CID 58695547
2-(2-adamantyloxymethoxy)ethyl 2,2-dimethylbutanoate
CID 59197515

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]amino]ethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-[[2-[(7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]amino]ethyl 2,2-dimethylbutanoate (CID 147937762) is 2-[[2-[(7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]amino]ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-[[2-[(7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]amino]ethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-[[2-[(7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]amino]ethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCNC(=O)COC1C2CC3C(C)(C2)C1OS3(=O)=O.
What is the InChIKey of 2-[[2-[(7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]amino]ethyl 2,2-dimethylbutanoate?
The InChIKey is ILDCITGBIHYARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO7S/c1-5-17(2,3)16(21)24-7-6-19-13(20)10-25-14-11-8-12-18(4,9-11)15(14)26-27(12,22)23/h11-12,14-15H,5-10H2,1-4H3,(H,19,20).
What are the key properties of 2-[[2-[(7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]amino]ethyl 2,2-dimethylbutanoate?
2-[[2-[(7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]amino]ethyl 2,2-dimethylbutanoate has a molecular weight of 403.50 g/mol, XLogP of 0.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]amino]ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 147937762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).