3-bromoprop-1-ene;tert-butyl 3-ethyl-4-(4-fluorophenyl)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl 3-ethyl-4-(trifluoromethylsulfonyloxy)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl (1S,6R)-3-(4-fluorophenyl)-4-(hydroxymethyl)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl 3-(4-fluorophenyl)-4-(hydroxymethyl)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;bis(carbon dioxide);6-[[(1R,6S)-4-(4-fluorophenyl)-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroisoindol-1-one;6-hydroxy-2,3-dihydroisoindol-1-one;methane

C114H143BrF7N7O21S — CID 167551028

About 3-bromoprop-1-ene;tert-butyl 3-ethyl-4-(4-fluorophenyl)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl 3-ethyl-4-(trifluoromethylsulfonyloxy)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl (1S,6R)-3-(4-fluorophenyl)-4-(hydroxymethyl)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl 3-(4-fluorophenyl)-4-(hydroxymethyl)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;bis(carbon dioxide);6-[[(1R,6S)-4-(4-fluorophenyl)-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroisoindol-1-one;6-hydroxy-2,3-dihydroisoindol-1-one;methane

3-bromoprop-1-ene;tert-butyl 3-ethyl-4-(4-fluorophenyl)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl 3-ethyl-4-(trifluoromethylsulfonyloxy)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl (1S,6R)-3-(4-fluorophenyl)-4-(hydroxymethyl)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl 3-(4-fluorophenyl)-4-(hydroxymethyl)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;bis(carbon dioxide);6-[[(1R,6S)-4-(4-fluorophenyl)-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroisoindol-1-one;6-hydroxy-2,3-dihydroisoindol-1-one;methane (PubChem CID 167551028) has the molecular formula C114H143BrF7N7O21S and a molecular weight of 2192.38 g/mol. Its IUPAC name is 3-bromoprop-1-ene;tert-butyl 3-ethyl-4-(4-fluorophenyl)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl 3-ethyl-4-(trifluoromethylsulfonyloxy)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl (1S,6R)-3-(4-fluorophenyl)-4-(hydroxymethyl)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl 3-(4-fluorophenyl)-4-(hydroxymethyl)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;bis(carbon dioxide);6-[[(1R,6S)-4-(4-fluorophenyl)-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroisoindol-1-one;6-hydroxy-2,3-dihydroisoindol-1-one;methane.

Molecular Properties

• Compound Name: 3-bromoprop-1-ene;tert-butyl 3-ethyl-4-(4-fluorophenyl)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl 3-ethyl-4-(trifluoromethylsulfonyloxy)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl (1S,6R)-3-(4-fluorophenyl)-4-(hydroxymethyl)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl 3-(4-fluorophenyl)-4-(hydroxymethyl)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;bis(carbon dioxide);6-[[(1R,6S)-4-(4-fluorophenyl)-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroisoindol-1-one;6-hydroxy-2,3-dihydroisoindol-1-one;methane
• PubChem CID: 167551028
• Molecular Formula: C114H143BrF7N7O21S
• Molecular Weight: 2192.38 g/mol
• Exact Mass: 2189.91
• IUPAC Name: 3-bromoprop-1-ene;tert-butyl 3-ethyl-4-(4-fluorophenyl)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl 3-ethyl-4-(trifluoromethylsulfonyloxy)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl (1S,6R)-3-(4-fluorophenyl)-4-(hydroxymethyl)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl 3-(4-fluorophenyl)-4-(hydroxymethyl)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;bis(carbon dioxide);6-[[(1R,6S)-4-(4-fluorophenyl)-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroisoindol-1-one;6-hydroxy-2,3-dihydroisoindol-1-one;methane
• SMILES: C.C=CCBr.CC(C)(C)OC(=O)N1C2CCC1CC(c1ccc(F)cc1)=C(CO)C2.CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(c1ccc(F)cc1)=C(CO)C2.CCC1=C(OS(=O)(=O)C(F)(F)F)CC2CCC(C1)N2C(=O)OC(C)(C)C.CCC1=C(c2ccc(F)cc2)CC2CCC(C1)N2C(=O)OC(C)(C)C.O=C1NCc2ccc(O)cc21.O=C1NCc2ccc(OCC3=C(c4ccc(F)cc4)C[C@@H]4CC[C@H](C3)N4)cc21.O=C=O.O=C=O
• InChI: InChI=1S/C23H23FN2O2.C21H28FNO2.2C20H26FNO3.C16H24F3NO5S.C8H7NO2.C3H5Br.2CO2.CH4/c24-17-4-1-14(2-5-17)21-10-19-7-6-18(26-19)9-16(21)13-28-20-8-3-15-12-25-23(27)22(15)11-20;1-5-14-12-17-10-11-18(23(17)20(24)25-21(2,3)4)13-19(14)15-6-8-16(22)9-7-15;2*1-20(2,3)25-19(24)22-16-8-9-17(22)11-18(14(10-16)12-23)13-4-6-15(21)7-5-13;1-5-10-8-11-6-7-12(20(11)14(21)24-15(2,3)4)9-13(10)25-26(22,23)16(17,18)19;10-6-2-1-5-4-9-8(11)7(5)3-6;1-2-3-4;2*2-1-3;/h1-5,8,11,18-19,26H,6-7,9-10,12-13H2,(H,25,27);6-9,17-18H,5,10-13H2,1-4H3;2*4-7,16-17,23H,8-12H2,1-3H3;11-12H,5-9H2,1-4H3;1-3,10H,4H2,(H,9,11);2H,1,3H2;;;1H4/t18-,19+;;16-,17+;;;;;;;/m1.1......./s1
• InChIKey: CKDIZEYGMCRMOG-GUGHCQECSA-N
• XLogP: 23.38
• TPSA: 369.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2192.38
LogP ≤ 5	23.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 3-bromoprop-1-ene;tert-butyl 3-ethyl-4-(4-fluorophenyl)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl 3-ethyl-4-(trifluoromethylsulfonyloxy)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl (1S,6R)-3-(4-fluorophenyl)-4-(hydroxymethyl)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl 3-(4-fluorophenyl)-4-(hydroxymethyl)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;bis(carbon dioxide);6-[[(1R,6S)-4-(4-fluorophenyl)-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroisoindol-1-one;6-hydroxy-2,3-dihydroisoindol-1-one;methane?

The IUPAC name of 3-bromoprop-1-ene;tert-butyl 3-ethyl-4-(4-fluorophenyl)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl 3-ethyl-4-(trifluoromethylsulfonyloxy)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl (1S,6R)-3-(4-fluorophenyl)-4-(hydroxymethyl)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl 3-(4-fluorophenyl)-4-(hydroxymethyl)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;bis(carbon dioxide);6-[[(1R,6S)-4-(4-fluorophenyl)-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroisoindol-1-one;6-hydroxy-2,3-dihydroisoindol-1-one;methane (CID 167551028) is 3-bromoprop-1-ene;tert-butyl 3-ethyl-4-(4-fluorophenyl)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl 3-ethyl-4-(trifluoromethylsulfonyloxy)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl (1S,6R)-3-(4-fluorophenyl)-4-(hydroxymethyl)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl 3-(4-fluorophenyl)-4-(hydroxymethyl)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;bis(carbon dioxide);6-[[(1R,6S)-4-(4-fluorophenyl)-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroisoindol-1-one;6-hydroxy-2,3-dihydroisoindol-1-one;methane.

What is the SMILES notation for 3-bromoprop-1-ene;tert-butyl 3-ethyl-4-(4-fluorophenyl)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl 3-ethyl-4-(trifluoromethylsulfonyloxy)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl (1S,6R)-3-(4-fluorophenyl)-4-(hydroxymethyl)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl 3-(4-fluorophenyl)-4-(hydroxymethyl)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;bis(carbon dioxide);6-[[(1R,6S)-4-(4-fluorophenyl)-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroisoindol-1-one;6-hydroxy-2,3-dihydroisoindol-1-one;methane?

The canonical SMILES for 3-bromoprop-1-ene;tert-butyl 3-ethyl-4-(4-fluorophenyl)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl 3-ethyl-4-(trifluoromethylsulfonyloxy)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl (1S,6R)-3-(4-fluorophenyl)-4-(hydroxymethyl)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl 3-(4-fluorophenyl)-4-(hydroxymethyl)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;bis(carbon dioxide);6-[[(1R,6S)-4-(4-fluorophenyl)-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroisoindol-1-one;6-hydroxy-2,3-dihydroisoindol-1-one;methane is C.C=CCBr.CC(C)(C)OC(=O)N1C2CCC1CC(c1ccc(F)cc1)=C(CO)C2.CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(c1ccc(F)cc1)=C(CO)C2.CCC1=C(OS(=O)(=O)C(F)(F)F)CC2CCC(C1)N2C(=O)OC(C)(C)C.CCC1=C(c2ccc(F)cc2)CC2CCC(C1)N2C(=O)OC(C)(C)C.O=C1NCc2ccc(O)cc21.O=C1NCc2ccc(OCC3=C(c4ccc(F)cc4)C[C@@H]4CC[C@H](C3)N4)cc21.O=C=O.O=C=O.

What is the InChIKey of 3-bromoprop-1-ene;tert-butyl 3-ethyl-4-(4-fluorophenyl)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl 3-ethyl-4-(trifluoromethylsulfonyloxy)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl (1S,6R)-3-(4-fluorophenyl)-4-(hydroxymethyl)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl 3-(4-fluorophenyl)-4-(hydroxymethyl)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;bis(carbon dioxide);6-[[(1R,6S)-4-(4-fluorophenyl)-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroisoindol-1-one;6-hydroxy-2,3-dihydroisoindol-1-one;methane?

The InChIKey is CKDIZEYGMCRMOG-GUGHCQECSA-N. The full InChI is InChI=1S/C23H23FN2O2.C21H28FNO2.2C20H26FNO3.C16H24F3NO5S.C8H7NO2.C3H5Br.2CO2.CH4/c24-17-4-1-14(2-5-17)21-10-19-7-6-18(26-19)9-16(21)13-28-20-8-3-15-12-25-23(27)22(15)11-20;1-5-14-12-17-10-11-18(23(17)20(24)25-21(2,3)4)13-19(14)15-6-8-16(22)9-7-15;2*1-20(2,3)25-19(24)22-16-8-9-17(22)11-18(14(10-16)12-23)13-4-6-15(21)7-5-13;1-5-10-8-11-6-7-12(20(11)14(21)24-15(2,3)4)9-13(10)25-26(22,23)16(17,18)19;10-6-2-1-5-4-9-8(11)7(5)3-6;1-2-3-4;2*2-1-3;/h1-5,8,11,18-19,26H,6-7,9-10,12-13H2,(H,25,27);6-9,17-18H,5,10-13H2,1-4H3;2*4-7,16-17,23H,8-12H2,1-3H3;11-12H,5-9H2,1-4H3;1-3,10H,4H2,(H,9,11);2H,1,3H2;;;1H4/t18-,19+;;16-,17+;;;;;;;/m1.1......./s1.

What are the key properties of 3-bromoprop-1-ene;tert-butyl 3-ethyl-4-(4-fluorophenyl)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl 3-ethyl-4-(trifluoromethylsulfonyloxy)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl (1S,6R)-3-(4-fluorophenyl)-4-(hydroxymethyl)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl 3-(4-fluorophenyl)-4-(hydroxymethyl)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;bis(carbon dioxide);6-[[(1R,6S)-4-(4-fluorophenyl)-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroisoindol-1-one;6-hydroxy-2,3-dihydroisoindol-1-one;methane?

3-bromoprop-1-ene;tert-butyl 3-ethyl-4-(4-fluorophenyl)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl 3-ethyl-4-(trifluoromethylsulfonyloxy)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl (1S,6R)-3-(4-fluorophenyl)-4-(hydroxymethyl)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl 3-(4-fluorophenyl)-4-(hydroxymethyl)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;bis(carbon dioxide);6-[[(1R,6S)-4-(4-fluorophenyl)-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroisoindol-1-one;6-hydroxy-2,3-dihydroisoindol-1-one;methane has a molecular weight of 2192.38 g/mol, XLogP of 23.38, 14 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromoprop-1-ene;tert-butyl 3-ethyl-4-(4-fluorophenyl)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl 3-ethyl-4-(trifluoromethylsulfonyloxy)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl (1S,6R)-3-(4-fluorophenyl)-4-(hydroxymethyl)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl 3-(4-fluorophenyl)-4-(hydroxymethyl)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;bis(carbon dioxide);6-[[(1R,6S)-4-(4-fluorophenyl)-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroisoindol-1-one;6-hydroxy-2,3-dihydroisoindol-1-one;methane is sourced from PubChem (CID 167551028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).