ethyl (2S)-2-[3,4-bis(bromomethyl)-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[3,4-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[2-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-dihydrobenzo[e]isoindol-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[2-methyl-5-(trifluoromethylsulfonyloxy)-1,3-dihydrobenzo[e]isoindol-4-yl]acetate;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride

C107H119BBr2ClF9N4O25S3 — CID 161315335

About ethyl (2S)-2-[3,4-bis(bromomethyl)-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[3,4-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[2-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-dihydrobenzo[e]isoindol-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[2-methyl-5-(trifluoromethylsulfonyloxy)-1,3-dihydrobenzo[e]isoindol-4-yl]acetate;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride

ethyl (2S)-2-[3,4-bis(bromomethyl)-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[3,4-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[2-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-dihydrobenzo[e]isoindol-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[2-methyl-5-(trifluoromethylsulfonyloxy)-1,3-dihydrobenzo[e]isoindol-4-yl]acetate;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride (PubChem CID 161315335) has the molecular formula C107H119BBr2ClF9N4O25S3 and a molecular weight of 2334.39 g/mol. Its IUPAC name is ethyl (2S)-2-[3,4-bis(bromomethyl)-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[3,4-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[2-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-dihydrobenzo[e]isoindol-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[2-methyl-5-(trifluoromethylsulfonyloxy)-1,3-dihydrobenzo[e]isoindol-4-yl]acetate;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride.

Molecular Properties

• Compound Name: ethyl (2S)-2-[3,4-bis(bromomethyl)-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[3,4-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[2-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-dihydrobenzo[e]isoindol-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[2-methyl-5-(trifluoromethylsulfonyloxy)-1,3-dihydrobenzo[e]isoindol-4-yl]acetate;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride
• PubChem CID: 161315335
• Molecular Formula: C107H119BBr2ClF9N4O25S3
• Molecular Weight: 2334.39 g/mol
• Exact Mass: 2330.53
• IUPAC Name: ethyl (2S)-2-[3,4-bis(bromomethyl)-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[3,4-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[2-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-dihydrobenzo[e]isoindol-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[2-methyl-5-(trifluoromethylsulfonyloxy)-1,3-dihydrobenzo[e]isoindol-4-yl]acetate;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride
• SMILES: CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c(C)c2ccccc2c1OS(=O)(=O)C(F)(F)F.CCOC(=O)[C@@H](OC(C)(C)C)c1c(CBr)c(CBr)c2ccccc2c1OS(=O)(=O)C(F)(F)F.CCOC(=O)[C@@H](OC(C)(C)C)c1c2c(c3ccccc3c1-c1ccc3c4c(ccnc14)CCO3)CN(C)C2.CCOC(=O)[C@@H](OC(C)(C)C)c1c2c(c3ccccc3c1OS(=O)(=O)C(F)(F)F)CN(C)C2.OB(O)c1ccc2c3c(cc[nH+]c13)CCO2.[Cl-]
• InChI: InChI=1S/C32H34N2O4.C22H26F3NO6S.C21H23Br2F3O6S.C21H25F3O6S.C11H10BNO3.ClH/c1-6-36-31(35)30(38-32(2,3)4)28-24-18-34(5)17-23(24)20-9-7-8-10-21(20)27(28)22-11-12-25-26-19(14-16-37-25)13-15-33-29(22)26;1-6-30-20(27)19(31-21(2,3)4)17-16-12-26(5)11-15(16)13-9-7-8-10-14(13)18(17)32-33(28,29)22(23,24)25;1-5-30-19(27)18(31-20(2,3)4)16-15(11-23)14(10-22)12-8-6-7-9-13(12)17(16)32-33(28,29)21(24,25)26;1-7-28-19(25)18(29-20(4,5)6)16-13(3)12(2)14-10-8-9-11-15(14)17(16)30-31(26,27)21(22,23)24;14-12(15)8-1-2-9-10-7(4-6-16-9)3-5-13-11(8)10;/h7-13,15,30H,6,14,16-18H2,1-5H3;7-10,19H,6,11-12H2,1-5H3;6-9,18H,5,10-11H2,1-4H3;8-11,18H,7H2,1-6H3;1-3,5,14-15H,4,6H2;1H/t30-;19-;2*18-;;/m0000../s1
• InChIKey: BWVHCMXICRMFRB-NZEJGAEPSA-N
• XLogP: 18.44
• TPSA: 364.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 28
• Rotatable Bonds: 26
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2334.39
LogP ≤ 5	18.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[3,4-bis(bromomethyl)-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[3,4-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[2-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-dihydrobenzo[e]isoindol-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[2-methyl-5-(trifluoromethylsulfonyloxy)-1,3-dihydrobenzo[e]isoindol-4-yl]acetate;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride?

The IUPAC name of ethyl (2S)-2-[3,4-bis(bromomethyl)-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[3,4-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[2-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-dihydrobenzo[e]isoindol-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[2-methyl-5-(trifluoromethylsulfonyloxy)-1,3-dihydrobenzo[e]isoindol-4-yl]acetate;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride (CID 161315335) is ethyl (2S)-2-[3,4-bis(bromomethyl)-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[3,4-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[2-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-dihydrobenzo[e]isoindol-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[2-methyl-5-(trifluoromethylsulfonyloxy)-1,3-dihydrobenzo[e]isoindol-4-yl]acetate;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride.

What is the SMILES notation for ethyl (2S)-2-[3,4-bis(bromomethyl)-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[3,4-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[2-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-dihydrobenzo[e]isoindol-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[2-methyl-5-(trifluoromethylsulfonyloxy)-1,3-dihydrobenzo[e]isoindol-4-yl]acetate;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride?

The canonical SMILES for ethyl (2S)-2-[3,4-bis(bromomethyl)-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[3,4-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[2-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-dihydrobenzo[e]isoindol-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[2-methyl-5-(trifluoromethylsulfonyloxy)-1,3-dihydrobenzo[e]isoindol-4-yl]acetate;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride is CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c(C)c2ccccc2c1OS(=O)(=O)C(F)(F)F.CCOC(=O)[C@@H](OC(C)(C)C)c1c(CBr)c(CBr)c2ccccc2c1OS(=O)(=O)C(F)(F)F.CCOC(=O)[C@@H](OC(C)(C)C)c1c2c(c3ccccc3c1-c1ccc3c4c(ccnc14)CCO3)CN(C)C2.CCOC(=O)[C@@H](OC(C)(C)C)c1c2c(c3ccccc3c1OS(=O)(=O)C(F)(F)F)CN(C)C2.OB(O)c1ccc2c3c(cc[nH+]c13)CCO2.[Cl-].

What is the InChIKey of ethyl (2S)-2-[3,4-bis(bromomethyl)-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[3,4-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[2-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-dihydrobenzo[e]isoindol-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[2-methyl-5-(trifluoromethylsulfonyloxy)-1,3-dihydrobenzo[e]isoindol-4-yl]acetate;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride?

The InChIKey is BWVHCMXICRMFRB-NZEJGAEPSA-N. The full InChI is InChI=1S/C32H34N2O4.C22H26F3NO6S.C21H23Br2F3O6S.C21H25F3O6S.C11H10BNO3.ClH/c1-6-36-31(35)30(38-32(2,3)4)28-24-18-34(5)17-23(24)20-9-7-8-10-21(20)27(28)22-11-12-25-26-19(14-16-37-25)13-15-33-29(22)26;1-6-30-20(27)19(31-21(2,3)4)17-16-12-26(5)11-15(16)13-9-7-8-10-14(13)18(17)32-33(28,29)22(23,24)25;1-5-30-19(27)18(31-20(2,3)4)16-15(11-23)14(10-22)12-8-6-7-9-13(12)17(16)32-33(28,29)21(24,25)26;1-7-28-19(25)18(29-20(4,5)6)16-13(3)12(2)14-10-8-9-11-15(14)17(16)30-31(26,27)21(22,23)24;14-12(15)8-1-2-9-10-7(4-6-16-9)3-5-13-11(8)10;/h7-13,15,30H,6,14,16-18H2,1-5H3;7-10,19H,6,11-12H2,1-5H3;6-9,18H,5,10-11H2,1-4H3;8-11,18H,7H2,1-6H3;1-3,5,14-15H,4,6H2;1H/t30-;19-;2*18-;;/m0000../s1.

What are the key properties of ethyl (2S)-2-[3,4-bis(bromomethyl)-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[3,4-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[2-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-dihydrobenzo[e]isoindol-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[2-methyl-5-(trifluoromethylsulfonyloxy)-1,3-dihydrobenzo[e]isoindol-4-yl]acetate;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride?

ethyl (2S)-2-[3,4-bis(bromomethyl)-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[3,4-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[2-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-dihydrobenzo[e]isoindol-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[2-methyl-5-(trifluoromethylsulfonyloxy)-1,3-dihydrobenzo[e]isoindol-4-yl]acetate;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride has a molecular weight of 2334.39 g/mol, XLogP of 18.44, 26 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[3,4-bis(bromomethyl)-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[3,4-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[2-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-dihydrobenzo[e]isoindol-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[2-methyl-5-(trifluoromethylsulfonyloxy)-1,3-dihydrobenzo[e]isoindol-4-yl]acetate;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride is sourced from PubChem (CID 161315335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).