tert-butyl 4-aminopiperidine-1-carboxylate;[2-(dimethylamino)-4-pyridinyl]boronic acid;ethyl 1-bromo-5-chloro-6-methylindolizine-7-carboxylate;ethyl 5-chloro-1-[2-(dimethylamino)-4-pyridinyl]-6-methylindolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]indolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]indolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-(piperidin-4-ylmethyl)indolizine-7-carboxylate;ethyl trifluoromethanesulfonate

C133H174BBrCl2F6N22O19S — CID 158750398

About tert-butyl 4-aminopiperidine-1-carboxylate;[2-(dimethylamino)-4-pyridinyl]boronic acid;ethyl 1-bromo-5-chloro-6-methylindolizine-7-carboxylate;ethyl 5-chloro-1-[2-(dimethylamino)-4-pyridinyl]-6-methylindolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]indolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]indolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-(piperidin-4-ylmethyl)indolizine-7-carboxylate;ethyl trifluoromethanesulfonate

tert-butyl 4-aminopiperidine-1-carboxylate;[2-(dimethylamino)-4-pyridinyl]boronic acid;ethyl 1-bromo-5-chloro-6-methylindolizine-7-carboxylate;ethyl 5-chloro-1-[2-(dimethylamino)-4-pyridinyl]-6-methylindolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]indolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]indolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-(piperidin-4-ylmethyl)indolizine-7-carboxylate;ethyl trifluoromethanesulfonate (PubChem CID 158750398) has the molecular formula C133H174BBrCl2F6N22O19S and a molecular weight of 2692.67 g/mol. Its IUPAC name is tert-butyl 4-aminopiperidine-1-carboxylate;[2-(dimethylamino)-4-pyridinyl]boronic acid;ethyl 1-bromo-5-chloro-6-methylindolizine-7-carboxylate;ethyl 5-chloro-1-[2-(dimethylamino)-4-pyridinyl]-6-methylindolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]indolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]indolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-(piperidin-4-ylmethyl)indolizine-7-carboxylate;ethyl trifluoromethanesulfonate.

Molecular Properties

• Compound Name: tert-butyl 4-aminopiperidine-1-carboxylate;[2-(dimethylamino)-4-pyridinyl]boronic acid;ethyl 1-bromo-5-chloro-6-methylindolizine-7-carboxylate;ethyl 5-chloro-1-[2-(dimethylamino)-4-pyridinyl]-6-methylindolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]indolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]indolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-(piperidin-4-ylmethyl)indolizine-7-carboxylate;ethyl trifluoromethanesulfonate
• PubChem CID: 158750398
• Molecular Formula: C133H174BBrCl2F6N22O19S
• Molecular Weight: 2692.67 g/mol
• Exact Mass: 2689.16
• IUPAC Name: tert-butyl 4-aminopiperidine-1-carboxylate;[2-(dimethylamino)-4-pyridinyl]boronic acid;ethyl 1-bromo-5-chloro-6-methylindolizine-7-carboxylate;ethyl 5-chloro-1-[2-(dimethylamino)-4-pyridinyl]-6-methylindolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]indolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]indolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-(piperidin-4-ylmethyl)indolizine-7-carboxylate;ethyl trifluoromethanesulfonate
• SMILES: CC(C)(C)OC(=O)N1CCC(N)CC1.CCOC(=O)c1cc2c(-c3ccnc(N(C)C)c3)ccn2c(CC2CCNCC2)c1C.CCOC(=O)c1cc2c(-c3ccnc(N(C)C)c3)ccn2c(Cl)c1C.CCOC(=O)c1cc2c(-c3ccnc(N(C)C)c3)ccn2c(N(C)C2CCN(C(=O)OC(C)(C)C)CC2)c1C.CCOC(=O)c1cc2c(-c3ccnc(N(C)C)c3)ccn2c(N(C)C2CCN(CC(F)(F)F)CC2)c1C.CCOC(=O)c1cc2c(Br)ccn2c(Cl)c1C.CCOS(=O)(=O)C(F)(F)F.CN(C)c1cc(B(O)O)ccn1
• InChI: InChI=1S/C30H41N5O4.C27H34F3N5O2.C25H32N4O2.C19H20ClN3O2.C12H11BrClNO2.C10H20N2O2.C7H11BN2O2.C3H5F3O3S/c1-9-38-28(36)24-19-25-23(21-10-14-31-26(18-21)32(6)7)13-17-35(25)27(20(24)2)33(8)22-11-15-34(16-12-22)29(37)39-30(3,4)5;1-6-37-26(36)22-16-23-21(19-7-11-31-24(15-19)32(3)4)10-14-35(23)25(18(22)2)33(5)20-8-12-34(13-9-20)17-27(28,29)30;1-5-31-25(30)21-16-23-20(19-8-12-27-24(15-19)28(3)4)9-13-29(23)22(17(21)2)14-18-6-10-26-11-7-18;1-5-25-19(24)15-11-16-14(7-9-23(16)18(20)12(15)2)13-6-8-21-17(10-13)22(3)4;1-3-17-12(16)8-6-10-9(13)4-5-15(10)11(14)7(8)2;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;1-10(2)7-5-6(8(11)12)3-4-9-7;1-2-9-10(7,8)3(4,5)6/h10,13-14,17-19,22H,9,11-12,15-16H2,1-8H3;7,10-11,14-16,20H,6,8-9,12-13,17H2,1-5H3;8-9,12-13,15-16,18,26H,5-7,10-11,14H2,1-4H3;6-11H,5H2,1-4H3;4-6H,3H2,1-2H3;8H,4-7,11H2,1-3H3;3-5,11-12H,1-2H3;2H2,1H3
• InChIKey: INKDEMVZOQSRDA-UHFFFAOYSA-N
• XLogP: 23.59
• TPSA: 424.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 39
• Rotatable Bonds: 29
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2692.67
LogP ≤ 5	23.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', '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 4-aminopiperidine-1-carboxylate;[2-(dimethylamino)-4-pyridinyl]boronic acid;ethyl 1-bromo-5-chloro-6-methylindolizine-7-carboxylate;ethyl 5-chloro-1-[2-(dimethylamino)-4-pyridinyl]-6-methylindolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]indolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]indolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-(piperidin-4-ylmethyl)indolizine-7-carboxylate;ethyl trifluoromethanesulfonate?

The IUPAC name of tert-butyl 4-aminopiperidine-1-carboxylate;[2-(dimethylamino)-4-pyridinyl]boronic acid;ethyl 1-bromo-5-chloro-6-methylindolizine-7-carboxylate;ethyl 5-chloro-1-[2-(dimethylamino)-4-pyridinyl]-6-methylindolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]indolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]indolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-(piperidin-4-ylmethyl)indolizine-7-carboxylate;ethyl trifluoromethanesulfonate (CID 158750398) is tert-butyl 4-aminopiperidine-1-carboxylate;[2-(dimethylamino)-4-pyridinyl]boronic acid;ethyl 1-bromo-5-chloro-6-methylindolizine-7-carboxylate;ethyl 5-chloro-1-[2-(dimethylamino)-4-pyridinyl]-6-methylindolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]indolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]indolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-(piperidin-4-ylmethyl)indolizine-7-carboxylate;ethyl trifluoromethanesulfonate.

What is the SMILES notation for tert-butyl 4-aminopiperidine-1-carboxylate;[2-(dimethylamino)-4-pyridinyl]boronic acid;ethyl 1-bromo-5-chloro-6-methylindolizine-7-carboxylate;ethyl 5-chloro-1-[2-(dimethylamino)-4-pyridinyl]-6-methylindolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]indolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]indolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-(piperidin-4-ylmethyl)indolizine-7-carboxylate;ethyl trifluoromethanesulfonate?

The canonical SMILES for tert-butyl 4-aminopiperidine-1-carboxylate;[2-(dimethylamino)-4-pyridinyl]boronic acid;ethyl 1-bromo-5-chloro-6-methylindolizine-7-carboxylate;ethyl 5-chloro-1-[2-(dimethylamino)-4-pyridinyl]-6-methylindolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]indolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]indolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-(piperidin-4-ylmethyl)indolizine-7-carboxylate;ethyl trifluoromethanesulfonate is CC(C)(C)OC(=O)N1CCC(N)CC1.CCOC(=O)c1cc2c(-c3ccnc(N(C)C)c3)ccn2c(CC2CCNCC2)c1C.CCOC(=O)c1cc2c(-c3ccnc(N(C)C)c3)ccn2c(Cl)c1C.CCOC(=O)c1cc2c(-c3ccnc(N(C)C)c3)ccn2c(N(C)C2CCN(C(=O)OC(C)(C)C)CC2)c1C.CCOC(=O)c1cc2c(-c3ccnc(N(C)C)c3)ccn2c(N(C)C2CCN(CC(F)(F)F)CC2)c1C.CCOC(=O)c1cc2c(Br)ccn2c(Cl)c1C.CCOS(=O)(=O)C(F)(F)F.CN(C)c1cc(B(O)O)ccn1.

What is the InChIKey of tert-butyl 4-aminopiperidine-1-carboxylate;[2-(dimethylamino)-4-pyridinyl]boronic acid;ethyl 1-bromo-5-chloro-6-methylindolizine-7-carboxylate;ethyl 5-chloro-1-[2-(dimethylamino)-4-pyridinyl]-6-methylindolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]indolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]indolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-(piperidin-4-ylmethyl)indolizine-7-carboxylate;ethyl trifluoromethanesulfonate?

The InChIKey is INKDEMVZOQSRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N5O4.C27H34F3N5O2.C25H32N4O2.C19H20ClN3O2.C12H11BrClNO2.C10H20N2O2.C7H11BN2O2.C3H5F3O3S/c1-9-38-28(36)24-19-25-23(21-10-14-31-26(18-21)32(6)7)13-17-35(25)27(20(24)2)33(8)22-11-15-34(16-12-22)29(37)39-30(3,4)5;1-6-37-26(36)22-16-23-21(19-7-11-31-24(15-19)32(3)4)10-14-35(23)25(18(22)2)33(5)20-8-12-34(13-9-20)17-27(28,29)30;1-5-31-25(30)21-16-23-20(19-8-12-27-24(15-19)28(3)4)9-13-29(23)22(17(21)2)14-18-6-10-26-11-7-18;1-5-25-19(24)15-11-16-14(7-9-23(16)18(20)12(15)2)13-6-8-21-17(10-13)22(3)4;1-3-17-12(16)8-6-10-9(13)4-5-15(10)11(14)7(8)2;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;1-10(2)7-5-6(8(11)12)3-4-9-7;1-2-9-10(7,8)3(4,5)6/h10,13-14,17-19,22H,9,11-12,15-16H2,1-8H3;7,10-11,14-16,20H,6,8-9,12-13,17H2,1-5H3;8-9,12-13,15-16,18,26H,5-7,10-11,14H2,1-4H3;6-11H,5H2,1-4H3;4-6H,3H2,1-2H3;8H,4-7,11H2,1-3H3;3-5,11-12H,1-2H3;2H2,1H3.

What are the key properties of tert-butyl 4-aminopiperidine-1-carboxylate;[2-(dimethylamino)-4-pyridinyl]boronic acid;ethyl 1-bromo-5-chloro-6-methylindolizine-7-carboxylate;ethyl 5-chloro-1-[2-(dimethylamino)-4-pyridinyl]-6-methylindolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]indolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]indolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-(piperidin-4-ylmethyl)indolizine-7-carboxylate;ethyl trifluoromethanesulfonate?

tert-butyl 4-aminopiperidine-1-carboxylate;[2-(dimethylamino)-4-pyridinyl]boronic acid;ethyl 1-bromo-5-chloro-6-methylindolizine-7-carboxylate;ethyl 5-chloro-1-[2-(dimethylamino)-4-pyridinyl]-6-methylindolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]indolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]indolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-(piperidin-4-ylmethyl)indolizine-7-carboxylate;ethyl trifluoromethanesulfonate has a molecular weight of 2692.67 g/mol, XLogP of 23.59, 29 rotatable bonds, 4 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-aminopiperidine-1-carboxylate;[2-(dimethylamino)-4-pyridinyl]boronic acid;ethyl 1-bromo-5-chloro-6-methylindolizine-7-carboxylate;ethyl 5-chloro-1-[2-(dimethylamino)-4-pyridinyl]-6-methylindolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]indolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]indolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-(piperidin-4-ylmethyl)indolizine-7-carboxylate;ethyl trifluoromethanesulfonate is sourced from PubChem (CID 158750398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).