tert-butyl 2-bromoacetate;tert-butyl 2-[3-(2,2-dimethylpropyl)-9-[(6-methyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetate;hexakis(carbon dioxide);methyl 6-(chloromethyl)pyridine-2-carboxylate;2-[3-methyl-9-(pyridin-2-ylmethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetic acid;9-[(6-methyl-2-pyridinyl)methyl]-1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-triene-13,14-dione;3-[(6-methyl-2-pyridinyl)methyl]-3,9,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-triene-13,14-dione

C121H156BrClN24O24 — CID 157300275

About tert-butyl 2-bromoacetate;tert-butyl 2-[3-(2,2-dimethylpropyl)-9-[(6-methyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetate;hexakis(carbon dioxide);methyl 6-(chloromethyl)pyridine-2-carboxylate;2-[3-methyl-9-(pyridin-2-ylmethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetic acid;9-[(6-methyl-2-pyridinyl)methyl]-1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-triene-13,14-dione;3-[(6-methyl-2-pyridinyl)methyl]-3,9,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-triene-13,14-dione

tert-butyl 2-bromoacetate;tert-butyl 2-[3-(2,2-dimethylpropyl)-9-[(6-methyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetate;hexakis(carbon dioxide);methyl 6-(chloromethyl)pyridine-2-carboxylate;2-[3-methyl-9-(pyridin-2-ylmethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetic acid;9-[(6-methyl-2-pyridinyl)methyl]-1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-triene-13,14-dione;3-[(6-methyl-2-pyridinyl)methyl]-3,9,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-triene-13,14-dione (PubChem CID 157300275) has the molecular formula C121H156BrClN24O24 and a molecular weight of 2446.08 g/mol. Its IUPAC name is tert-butyl 2-bromoacetate;tert-butyl 2-[3-(2,2-dimethylpropyl)-9-[(6-methyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetate;hexakis(carbon dioxide);methyl 6-(chloromethyl)pyridine-2-carboxylate;2-[3-methyl-9-(pyridin-2-ylmethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetic acid;9-[(6-methyl-2-pyridinyl)methyl]-1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-triene-13,14-dione;3-[(6-methyl-2-pyridinyl)methyl]-3,9,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-triene-13,14-dione.

Molecular Properties

• Compound Name: tert-butyl 2-bromoacetate;tert-butyl 2-[3-(2,2-dimethylpropyl)-9-[(6-methyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetate;hexakis(carbon dioxide);methyl 6-(chloromethyl)pyridine-2-carboxylate;2-[3-methyl-9-(pyridin-2-ylmethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetic acid;9-[(6-methyl-2-pyridinyl)methyl]-1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-triene-13,14-dione;3-[(6-methyl-2-pyridinyl)methyl]-3,9,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-triene-13,14-dione
• PubChem CID: 157300275
• Molecular Formula: C121H156BrClN24O24
• Molecular Weight: 2446.08 g/mol
• Exact Mass: 2443.06
• IUPAC Name: tert-butyl 2-bromoacetate;tert-butyl 2-[3-(2,2-dimethylpropyl)-9-[(6-methyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetate;hexakis(carbon dioxide);methyl 6-(chloromethyl)pyridine-2-carboxylate;2-[3-methyl-9-(pyridin-2-ylmethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetic acid;9-[(6-methyl-2-pyridinyl)methyl]-1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-triene-13,14-dione;3-[(6-methyl-2-pyridinyl)methyl]-3,9,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-triene-13,14-dione
• SMILES: CC(C)(C)OC(=O)CBr.CN1CCN(CC(=O)O)CCN(Cc2ccccn2)Cc2cccc(n2)C1.COC(=O)c1cccc(CCl)n1.Cc1cccc(CN2CCCCCNCc3cccc(n3)C2)n1.Cc1cccc(CN2CCN(CC(=O)OC(C)(C)C)CCN(CC(C)(C)C)Cc3cccc(n3)C2)n1.Cc1cccc(CN2CCN3CCN(Cc4cccc(n4)C2)C(=O)C3=O)n1.O=C1C(=O)N2CCN1CCNCc1cccc(n1)C2.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O
• InChI: InChI=1S/C29H45N5O2.C20H23N5O2.C20H27N5O2.C19H26N4.C13H16N4O2.C8H8ClNO2.C6H11BrO2.6CO2/c1-23-10-8-11-24(30-23)18-33-16-14-32(21-27(35)36-29(5,6)7)15-17-34(22-28(2,3)4)20-26-13-9-12-25(19-33)31-26;1-15-4-2-5-16(21-15)12-23-8-9-24-10-11-25(20(27)19(24)26)14-18-7-3-6-17(13-23)22-18;1-23-9-10-24(16-20(26)27)11-12-25(14-17-5-2-3-8-21-17)15-19-7-4-6-18(13-23)22-19;1-16-7-5-9-18(21-16)14-23-12-4-2-3-11-20-13-17-8-6-10-19(15-23)22-17;18-12-13(19)17-7-6-16(12)5-4-14-8-10-2-1-3-11(9-17)15-10;1-12-8(11)7-4-2-3-6(5-9)10-7;1-6(2,3)9-5(8)4-7;6*2-1-3/h8-13H,14-22H2,1-7H3;2-7H,8-14H2,1H3;2-8H,9-16H2,1H3,(H,26,27);5-10,20H,2-4,11-15H2,1H3;1-3,14H,4-9H2;2-4H,5H2,1H3;4H2,1-3H3
• InChIKey: BBUYGBYDYLDOKF-UHFFFAOYSA-N
• XLogP: 8.82
• TPSA: 581.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 43
• Rotatable Bonds: 16
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2446.08
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-bromoacetate;tert-butyl 2-[3-(2,2-dimethylpropyl)-9-[(6-methyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetate;hexakis(carbon dioxide);methyl 6-(chloromethyl)pyridine-2-carboxylate;2-[3-methyl-9-(pyridin-2-ylmethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetic acid;9-[(6-methyl-2-pyridinyl)methyl]-1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-triene-13,14-dione;3-[(6-methyl-2-pyridinyl)methyl]-3,9,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-triene-13,14-dione?

The IUPAC name of tert-butyl 2-bromoacetate;tert-butyl 2-[3-(2,2-dimethylpropyl)-9-[(6-methyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetate;hexakis(carbon dioxide);methyl 6-(chloromethyl)pyridine-2-carboxylate;2-[3-methyl-9-(pyridin-2-ylmethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetic acid;9-[(6-methyl-2-pyridinyl)methyl]-1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-triene-13,14-dione;3-[(6-methyl-2-pyridinyl)methyl]-3,9,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-triene-13,14-dione (CID 157300275) is tert-butyl 2-bromoacetate;tert-butyl 2-[3-(2,2-dimethylpropyl)-9-[(6-methyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetate;hexakis(carbon dioxide);methyl 6-(chloromethyl)pyridine-2-carboxylate;2-[3-methyl-9-(pyridin-2-ylmethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetic acid;9-[(6-methyl-2-pyridinyl)methyl]-1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-triene-13,14-dione;3-[(6-methyl-2-pyridinyl)methyl]-3,9,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-triene-13,14-dione.

What is the SMILES notation for tert-butyl 2-bromoacetate;tert-butyl 2-[3-(2,2-dimethylpropyl)-9-[(6-methyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetate;hexakis(carbon dioxide);methyl 6-(chloromethyl)pyridine-2-carboxylate;2-[3-methyl-9-(pyridin-2-ylmethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetic acid;9-[(6-methyl-2-pyridinyl)methyl]-1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-triene-13,14-dione;3-[(6-methyl-2-pyridinyl)methyl]-3,9,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-triene-13,14-dione?

The canonical SMILES for tert-butyl 2-bromoacetate;tert-butyl 2-[3-(2,2-dimethylpropyl)-9-[(6-methyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetate;hexakis(carbon dioxide);methyl 6-(chloromethyl)pyridine-2-carboxylate;2-[3-methyl-9-(pyridin-2-ylmethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetic acid;9-[(6-methyl-2-pyridinyl)methyl]-1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-triene-13,14-dione;3-[(6-methyl-2-pyridinyl)methyl]-3,9,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-triene-13,14-dione is CC(C)(C)OC(=O)CBr.CN1CCN(CC(=O)O)CCN(Cc2ccccn2)Cc2cccc(n2)C1.COC(=O)c1cccc(CCl)n1.Cc1cccc(CN2CCCCCNCc3cccc(n3)C2)n1.Cc1cccc(CN2CCN(CC(=O)OC(C)(C)C)CCN(CC(C)(C)C)Cc3cccc(n3)C2)n1.Cc1cccc(CN2CCN3CCN(Cc4cccc(n4)C2)C(=O)C3=O)n1.O=C1C(=O)N2CCN1CCNCc1cccc(n1)C2.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.

What is the InChIKey of tert-butyl 2-bromoacetate;tert-butyl 2-[3-(2,2-dimethylpropyl)-9-[(6-methyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetate;hexakis(carbon dioxide);methyl 6-(chloromethyl)pyridine-2-carboxylate;2-[3-methyl-9-(pyridin-2-ylmethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetic acid;9-[(6-methyl-2-pyridinyl)methyl]-1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-triene-13,14-dione;3-[(6-methyl-2-pyridinyl)methyl]-3,9,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-triene-13,14-dione?

The InChIKey is BBUYGBYDYLDOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N5O2.C20H23N5O2.C20H27N5O2.C19H26N4.C13H16N4O2.C8H8ClNO2.C6H11BrO2.6CO2/c1-23-10-8-11-24(30-23)18-33-16-14-32(21-27(35)36-29(5,6)7)15-17-34(22-28(2,3)4)20-26-13-9-12-25(19-33)31-26;1-15-4-2-5-16(21-15)12-23-8-9-24-10-11-25(20(27)19(24)26)14-18-7-3-6-17(13-23)22-18;1-23-9-10-24(16-20(26)27)11-12-25(14-17-5-2-3-8-21-17)15-19-7-4-6-18(13-23)22-19;1-16-7-5-9-18(21-16)14-23-12-4-2-3-11-20-13-17-8-6-10-19(15-23)22-17;18-12-13(19)17-7-6-16(12)5-4-14-8-10-2-1-3-11(9-17)15-10;1-12-8(11)7-4-2-3-6(5-9)10-7;1-6(2,3)9-5(8)4-7;6*2-1-3/h8-13H,14-22H2,1-7H3;2-7H,8-14H2,1H3;2-8H,9-16H2,1H3,(H,26,27);5-10,20H,2-4,11-15H2,1H3;1-3,14H,4-9H2;2-4H,5H2,1H3;4H2,1-3H3;;;;;;.

What are the key properties of tert-butyl 2-bromoacetate;tert-butyl 2-[3-(2,2-dimethylpropyl)-9-[(6-methyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetate;hexakis(carbon dioxide);methyl 6-(chloromethyl)pyridine-2-carboxylate;2-[3-methyl-9-(pyridin-2-ylmethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetic acid;9-[(6-methyl-2-pyridinyl)methyl]-1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-triene-13,14-dione;3-[(6-methyl-2-pyridinyl)methyl]-3,9,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-triene-13,14-dione?

tert-butyl 2-bromoacetate;tert-butyl 2-[3-(2,2-dimethylpropyl)-9-[(6-methyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetate;hexakis(carbon dioxide);methyl 6-(chloromethyl)pyridine-2-carboxylate;2-[3-methyl-9-(pyridin-2-ylmethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetic acid;9-[(6-methyl-2-pyridinyl)methyl]-1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-triene-13,14-dione;3-[(6-methyl-2-pyridinyl)methyl]-3,9,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-triene-13,14-dione has a molecular weight of 2446.08 g/mol, XLogP of 8.82, 16 rotatable bonds, 3 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-bromoacetate;tert-butyl 2-[3-(2,2-dimethylpropyl)-9-[(6-methyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetate;hexakis(carbon dioxide);methyl 6-(chloromethyl)pyridine-2-carboxylate;2-[3-methyl-9-(pyridin-2-ylmethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetic acid;9-[(6-methyl-2-pyridinyl)methyl]-1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-triene-13,14-dione;3-[(6-methyl-2-pyridinyl)methyl]-3,9,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-triene-13,14-dione is sourced from PubChem (CID 157300275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).