ethyl (1S)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate

C20H27N3O10S — CID 68934829

IUPACethyl (1S)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate
SMILESCCOC(=O)C1c2ccc(OCCNC(=O)OC(C)(C)C)cc2[C@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C20H27N3O10S/c1-5-30-17(24)16-13-7-6-12(31-9-8-21-18(25)32-20(2,3)4)10-14(13)15-11-22(16)19(26)23(15)33-34(27,28)29/h6-7,10,15-16H,5,8-9,11H2,1-4H3,(H,21,25)(H,27,28,29)/t15-,16?/m1/s1
InChIKeyLPGWCWYAQACBTK-AAFJCEBUSA-N
MW501.51 g/mol
LogP1.72
Rot. Bonds8

About ethyl (1S)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate

ethyl (1S)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate (PubChem CID 68934829) has the molecular formula C20H27N3O10S and a molecular weight of 501.51 g/mol. Its IUPAC name is ethyl (1S)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate.

Molecular Properties

Compound Nameethyl (1S)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate
PubChem CID68934829
Molecular FormulaC20H27N3O10S
Molecular Weight501.51 g/mol
Exact Mass501.14
IUPAC Nameethyl (1S)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate
SMILESCCOC(=O)C1c2ccc(OCCNC(=O)OC(C)(C)C)cc2[C@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C20H27N3O10S/c1-5-30-17(24)16-13-7-6-12(31-9-8-21-18(25)32-20(2,3)4)10-14(13)15-11-22(16)19(26)23(15)33-34(27,28)29/h6-7,10,15-16H,5,8-9,11H2,1-4H3,(H,21,25)(H,27,28,29)/t15-,16?/m1/s1
InChIKeyLPGWCWYAQACBTK-AAFJCEBUSA-N
XLogP1.72
TPSA161.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.51
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze ethyl (1S)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate with MolForge

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Related Compounds

tert-butyl N-[2-[(8-carbamoyl-10-oxo-11-phenylmethoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl)oxy]ethyl]carbamate
CID 68930133
10-oxo-4-propoxy-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid
CID 69372324
(1S,8R)-4-(ethylcarbamoyloxy)-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid
CID 69149481
ethyl 11-hydroxy-10-oxo-4-propoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate
CID 69345698
ethyl 10-oxo-11-phenylmethoxy-4-prop-2-enoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate
CID 68925938
ethyl (1S,8R)-4-(2-methoxyethoxymethoxy)-10-oxo-11-phenylmethoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate
CID 68933505
tert-butyl N-[2-[(1-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)oxy]ethyl]carbamate
CID 177252002
tert-butyl N-[2-[3-(2-aminoethoxy)phenoxy]ethyl]carbamate
CID 156819756
tert-butyl N-[2-[3-(butan-2-ylsulfonylamino)phenoxy]ethyl]carbamate
CID 68524094
[(7S)-7-[3-(methylamino)propoxycarbamoyl]-9-oxo-5-oxa-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
CID 144703291
tert-butyl N-[2-(4-methylphenoxy)ethyl]carbamate;ethane
CID 153377794
tert-butyl N-[2-(3-tert-butylphenoxy)ethyl]carbamate
CID 113100474

Frequently Asked Questions

What is the IUPAC name of ethyl (1S)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate?
The IUPAC name of ethyl (1S)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate (CID 68934829) is ethyl (1S)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate.
What is the SMILES notation for ethyl (1S)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate?
The canonical SMILES for ethyl (1S)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate is CCOC(=O)C1c2ccc(OCCNC(=O)OC(C)(C)C)cc2[C@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of ethyl (1S)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate?
The InChIKey is LPGWCWYAQACBTK-AAFJCEBUSA-N. The full InChI is InChI=1S/C20H27N3O10S/c1-5-30-17(24)16-13-7-6-12(31-9-8-21-18(25)32-20(2,3)4)10-14(13)15-11-22(16)19(26)23(15)33-34(27,28)29/h6-7,10,15-16H,5,8-9,11H2,1-4H3,(H,21,25)(H,27,28,29)/t15-,16?/m1/s1.
What are the key properties of ethyl (1S)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate?
ethyl (1S)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate has a molecular weight of 501.51 g/mol, XLogP of 1.72, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate is sourced from PubChem (CID 68934829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).