tert-butyl 1-[2-bromo-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;tert-butyl 1-[2-[(3R,5S)-5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;tert-butyl 1-[2-[(5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;tert-butyl 1-[2-[(3R,5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;tert-butyl (2R)-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl (2R)-2-methyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;tetrakis(carbon dioxide)

C129H180BBrF15N9O32S — CID 157362924

About tert-butyl 1-[2-bromo-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;tert-butyl 1-[2-[(3R,5S)-5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;tert-butyl 1-[2-[(5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;tert-butyl 1-[2-[(3R,5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;tert-butyl (2R)-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl (2R)-2-methyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;tetrakis(carbon dioxide)

tert-butyl 1-[2-bromo-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;tert-butyl 1-[2-[(3R,5S)-5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;tert-butyl 1-[2-[(5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;tert-butyl 1-[2-[(3R,5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;tert-butyl (2R)-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl (2R)-2-methyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;tetrakis(carbon dioxide) (PubChem CID 157362924) has the molecular formula C129H180BBrF15N9O32S and a molecular weight of 2776.64 g/mol. Its IUPAC name is tert-butyl 1-[2-bromo-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;tert-butyl 1-[2-[(3R,5S)-5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;tert-butyl 1-[2-[(5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;tert-butyl 1-[2-[(3R,5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;tert-butyl (2R)-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl (2R)-2-methyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;tetrakis(carbon dioxide).

Molecular Properties

• Compound Name: tert-butyl 1-[2-bromo-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;tert-butyl 1-[2-[(3R,5S)-5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;tert-butyl 1-[2-[(5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;tert-butyl 1-[2-[(3R,5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;tert-butyl (2R)-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl (2R)-2-methyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;tetrakis(carbon dioxide)
• PubChem CID: 157362924
• Molecular Formula: C129H180BBrF15N9O32S
• Molecular Weight: 2776.64 g/mol
• Exact Mass: 2774.15
• IUPAC Name: tert-butyl 1-[2-bromo-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;tert-butyl 1-[2-[(3R,5S)-5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;tert-butyl 1-[2-[(5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;tert-butyl 1-[2-[(3R,5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;tert-butyl (2R)-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl (2R)-2-methyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;tetrakis(carbon dioxide)
• SMILES: CC(C)(C)OC(=O)C1CCN(c2cc(C(F)(F)F)ccc2Br)CC1.CC(C)(C)OC(=O)C1CCN(c2cc(C(F)(F)F)ccc2[C@H]2C[C@@H](CO)N(C(=O)OC(C)(C)C)C2)CC1.C[C@@H]1C=C(B2OC(C)(C)C(C)(C)O2)CN1C(=O)OC(C)(C)C.C[C@@H]1C=C(OS(=O)(=O)C(F)(F)F)CN1C(=O)OC(C)(C)C.C[C@@H]1C=C(c2ccc(C(F)(F)F)cc2N2CCC(C(=O)OC(C)(C)C)CC2)CN1C(=O)OC(C)(C)C.C[C@@H]1C[C@H](c2ccc(C(F)(F)F)cc2N2CCC(C(=O)OC(C)(C)C)CC2)CN1C(=O)OC(C)(C)C.O=C=O.O=C=O.O=C=O.O=C=O
• InChI: InChI=1S/C27H39F3N2O5.C27H39F3N2O4.C27H37F3N2O4.C17H21BrF3NO2.C16H28BNO4.C11H16F3NO5S.4CO2/c1-25(2,3)36-23(34)17-9-11-31(12-10-17)22-14-19(27(28,29)30)7-8-21(22)18-13-20(16-33)32(15-18)24(35)37-26(4,5)6;2*1-17-14-19(16-32(17)24(34)36-26(5,6)7)21-9-8-20(27(28,29)30)15-22(21)31-12-10-18(11-13-31)23(33)35-25(2,3)4;1-16(2,3)24-15(23)11-6-8-22(9-7-11)14-10-12(17(19,20)21)4-5-13(14)18;1-11-9-12(10-18(11)13(19)20-14(2,3)4)17-21-15(5,6)16(7,8)22-17;1-7-5-8(20-21(17,18)11(12,13)14)6-15(7)9(16)19-10(2,3)4;4*2-1-3/h7-8,14,17-18,20,33H,9-13,15-16H2,1-6H3;8-9,15,17-19H,10-14,16H2,1-7H3;8-9,14-15,17-18H,10-13,16H2,1-7H3;4-5,10-11H,6-9H2,1-3H3;9,11H,10H2,1-8H3;5,7H,6H2,1-4H3;;;;/t18-,20-;17-,19+;17-;;11-;7-;;;;/m011.11..../s1
• InChIKey: BIVRZHANSXLPGK-ACGMKEQSSA-N
• XLogP: 26.26
• TPSA: 484.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 36
• Rotatable Bonds: 15
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2776.64
LogP ≤ 5	26.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 tert-butyl 1-[2-bromo-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;tert-butyl 1-[2-[(3R,5S)-5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;tert-butyl 1-[2-[(5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;tert-butyl 1-[2-[(3R,5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;tert-butyl (2R)-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl (2R)-2-methyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;tetrakis(carbon dioxide)?

The IUPAC name of tert-butyl 1-[2-bromo-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;tert-butyl 1-[2-[(3R,5S)-5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;tert-butyl 1-[2-[(5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;tert-butyl 1-[2-[(3R,5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;tert-butyl (2R)-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl (2R)-2-methyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;tetrakis(carbon dioxide) (CID 157362924) is tert-butyl 1-[2-bromo-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;tert-butyl 1-[2-[(3R,5S)-5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;tert-butyl 1-[2-[(5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;tert-butyl 1-[2-[(3R,5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;tert-butyl (2R)-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl (2R)-2-methyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;tetrakis(carbon dioxide).

What is the SMILES notation for tert-butyl 1-[2-bromo-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;tert-butyl 1-[2-[(3R,5S)-5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;tert-butyl 1-[2-[(5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;tert-butyl 1-[2-[(3R,5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;tert-butyl (2R)-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl (2R)-2-methyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;tetrakis(carbon dioxide)?

The canonical SMILES for tert-butyl 1-[2-bromo-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;tert-butyl 1-[2-[(3R,5S)-5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;tert-butyl 1-[2-[(5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;tert-butyl 1-[2-[(3R,5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;tert-butyl (2R)-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl (2R)-2-methyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;tetrakis(carbon dioxide) is CC(C)(C)OC(=O)C1CCN(c2cc(C(F)(F)F)ccc2Br)CC1.CC(C)(C)OC(=O)C1CCN(c2cc(C(F)(F)F)ccc2[C@H]2C[C@@H](CO)N(C(=O)OC(C)(C)C)C2)CC1.C[C@@H]1C=C(B2OC(C)(C)C(C)(C)O2)CN1C(=O)OC(C)(C)C.C[C@@H]1C=C(OS(=O)(=O)C(F)(F)F)CN1C(=O)OC(C)(C)C.C[C@@H]1C=C(c2ccc(C(F)(F)F)cc2N2CCC(C(=O)OC(C)(C)C)CC2)CN1C(=O)OC(C)(C)C.C[C@@H]1C[C@H](c2ccc(C(F)(F)F)cc2N2CCC(C(=O)OC(C)(C)C)CC2)CN1C(=O)OC(C)(C)C.O=C=O.O=C=O.O=C=O.O=C=O.

What is the InChIKey of tert-butyl 1-[2-bromo-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;tert-butyl 1-[2-[(3R,5S)-5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;tert-butyl 1-[2-[(5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;tert-butyl 1-[2-[(3R,5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;tert-butyl (2R)-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl (2R)-2-methyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;tetrakis(carbon dioxide)?

The InChIKey is BIVRZHANSXLPGK-ACGMKEQSSA-N. The full InChI is InChI=1S/C27H39F3N2O5.C27H39F3N2O4.C27H37F3N2O4.C17H21BrF3NO2.C16H28BNO4.C11H16F3NO5S.4CO2/c1-25(2,3)36-23(34)17-9-11-31(12-10-17)22-14-19(27(28,29)30)7-8-21(22)18-13-20(16-33)32(15-18)24(35)37-26(4,5)6;2*1-17-14-19(16-32(17)24(34)36-26(5,6)7)21-9-8-20(27(28,29)30)15-22(21)31-12-10-18(11-13-31)23(33)35-25(2,3)4;1-16(2,3)24-15(23)11-6-8-22(9-7-11)14-10-12(17(19,20)21)4-5-13(14)18;1-11-9-12(10-18(11)13(19)20-14(2,3)4)17-21-15(5,6)16(7,8)22-17;1-7-5-8(20-21(17,18)11(12,13)14)6-15(7)9(16)19-10(2,3)4;4*2-1-3/h7-8,14,17-18,20,33H,9-13,15-16H2,1-6H3;8-9,15,17-19H,10-14,16H2,1-7H3;8-9,14-15,17-18H,10-13,16H2,1-7H3;4-5,10-11H,6-9H2,1-3H3;9,11H,10H2,1-8H3;5,7H,6H2,1-4H3;;;;/t18-,20-;17-,19+;17-;;11-;7-;;;;/m011.11..../s1.

What are the key properties of tert-butyl 1-[2-bromo-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;tert-butyl 1-[2-[(3R,5S)-5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;tert-butyl 1-[2-[(5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;tert-butyl 1-[2-[(3R,5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;tert-butyl (2R)-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl (2R)-2-methyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;tetrakis(carbon dioxide)?

tert-butyl 1-[2-bromo-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;tert-butyl 1-[2-[(3R,5S)-5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;tert-butyl 1-[2-[(5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;tert-butyl 1-[2-[(3R,5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;tert-butyl (2R)-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl (2R)-2-methyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;tetrakis(carbon dioxide) has a molecular weight of 2776.64 g/mol, XLogP of 26.26, 15 rotatable bonds, 1 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[2-bromo-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;tert-butyl 1-[2-[(3R,5S)-5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;tert-butyl 1-[2-[(5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;tert-butyl 1-[2-[(3R,5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;tert-butyl (2R)-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl (2R)-2-methyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;tetrakis(carbon dioxide) is sourced from PubChem (CID 157362924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).