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

C118H150BrClMoN24O24 — CID 158436033

About tert-butyl 2-bromoacetate;tert-butyl 2-(13,14-dioxo-1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-trien-9-yl)acetate;bis(carbon dioxide);6-[[9-(carboxymethyl)-6-(pyridin-2-ylmethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]methyl]pyridine-2-carboxylic acid;2-[9-[(6-methoxycarbonyl-2-pyridinyl)methyl]-6-[(6-methyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]acetic acid;methyl 2-[6-(chloromethyl)-2-pyridinyl]acetate;methyl 2-(3,9,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl)acetate;molybdenum;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-(13,14-dioxo-1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-trien-9-yl)acetate;bis(carbon dioxide);6-[[9-(carboxymethyl)-6-(pyridin-2-ylmethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]methyl]pyridine-2-carboxylic acid;2-[9-[(6-methoxycarbonyl-2-pyridinyl)methyl]-6-[(6-methyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]acetic acid;methyl 2-[6-(chloromethyl)-2-pyridinyl]acetate;methyl 2-(3,9,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl)acetate;molybdenum;1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-triene-13,14-dione (PubChem CID 158436033) has the molecular formula C118H150BrClMoN24O24 and a molecular weight of 2499.94 g/mol. Its IUPAC name is tert-butyl 2-bromoacetate;tert-butyl 2-(13,14-dioxo-1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-trien-9-yl)acetate;bis(carbon dioxide);6-[[9-(carboxymethyl)-6-(pyridin-2-ylmethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]methyl]pyridine-2-carboxylic acid;2-[9-[(6-methoxycarbonyl-2-pyridinyl)methyl]-6-[(6-methyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]acetic acid;methyl 2-[6-(chloromethyl)-2-pyridinyl]acetate;methyl 2-(3,9,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl)acetate;molybdenum;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-(13,14-dioxo-1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-trien-9-yl)acetate;bis(carbon dioxide);6-[[9-(carboxymethyl)-6-(pyridin-2-ylmethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]methyl]pyridine-2-carboxylic acid;2-[9-[(6-methoxycarbonyl-2-pyridinyl)methyl]-6-[(6-methyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]acetic acid;methyl 2-[6-(chloromethyl)-2-pyridinyl]acetate;methyl 2-(3,9,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl)acetate;molybdenum;1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-triene-13,14-dione
• PubChem CID: 158436033
• Molecular Formula: C118H150BrClMoN24O24
• Molecular Weight: 2499.94 g/mol
• Exact Mass: 2498.92
• IUPAC Name: tert-butyl 2-bromoacetate;tert-butyl 2-(13,14-dioxo-1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-trien-9-yl)acetate;bis(carbon dioxide);6-[[9-(carboxymethyl)-6-(pyridin-2-ylmethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]methyl]pyridine-2-carboxylic acid;2-[9-[(6-methoxycarbonyl-2-pyridinyl)methyl]-6-[(6-methyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]acetic acid;methyl 2-[6-(chloromethyl)-2-pyridinyl]acetate;methyl 2-(3,9,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl)acetate;molybdenum;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.CC(C)(C)OC(=O)CN1CCN2CCN(Cc3cccc(n3)C1)C(=O)C2=O.COC(=O)CN1CCCCCNCc2cccc(n2)C1.COC(=O)Cc1cccc(CCl)n1.COC(=O)c1cccc(CN2CCN(Cc3cccc(C)n3)CCN(CC(=O)O)Cc3cccc(n3)C2)n1.O=C(O)CN1CCN(Cc2ccccn2)CCN(Cc2cccc(C(=O)O)n2)Cc2cccc(n2)C1.O=C1C(=O)N2CCN1CCNCc1cccc(n1)C2.O=C=O.O=C=O.[Mo]
• InChI: InChI=1S/C28H34N6O4.C26H30N6O4.C19H26N4O4.C15H23N3O2.C13H16N4O2.C9H10ClNO2.C6H11BrO2.2CO2.Mo/c1-21-6-3-7-22(29-21)16-32-12-14-33(19-25-10-5-11-26(31-25)28(37)38-2)17-23-8-4-9-24(30-23)18-34(15-13-32)20-27(35)36;33-25(34)19-32-14-12-30(15-20-5-1-2-10-27-20)11-13-31(16-21-6-3-7-22(17-32)28-21)18-23-8-4-9-24(29-23)26(35)36;1-19(2,3)27-16(24)13-21-7-8-22-9-10-23(18(26)17(22)25)12-15-6-4-5-14(11-21)20-15;1-20-15(19)12-18-9-4-2-3-8-16-10-13-6-5-7-14(11-18)17-13;18-12-13(19)17-7-6-16(12)5-4-14-8-10-2-1-3-11(9-17)15-10;1-13-9(12)5-7-3-2-4-8(6-10)11-7;1-6(2,3)9-5(8)4-7;2*2-1-3;/h3-11H,12-20H2,1-2H3,(H,35,36);1-10H,11-19H2,(H,33,34)(H,35,36);4-6H,7-13H2,1-3H3;5-7,16H,2-4,8-12H2,1H3;1-3,14H,4-9H2;2-4H,5-6H2,1H3;4H2,1-3H3
• InChIKey: MSRFHHDQEXYZLV-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 571.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 41
• Rotatable Bonds: 22
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2499.94
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	41

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-(13,14-dioxo-1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-trien-9-yl)acetate;bis(carbon dioxide);6-[[9-(carboxymethyl)-6-(pyridin-2-ylmethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]methyl]pyridine-2-carboxylic acid;2-[9-[(6-methoxycarbonyl-2-pyridinyl)methyl]-6-[(6-methyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]acetic acid;methyl 2-[6-(chloromethyl)-2-pyridinyl]acetate;methyl 2-(3,9,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl)acetate;molybdenum;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-(13,14-dioxo-1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-trien-9-yl)acetate;bis(carbon dioxide);6-[[9-(carboxymethyl)-6-(pyridin-2-ylmethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]methyl]pyridine-2-carboxylic acid;2-[9-[(6-methoxycarbonyl-2-pyridinyl)methyl]-6-[(6-methyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]acetic acid;methyl 2-[6-(chloromethyl)-2-pyridinyl]acetate;methyl 2-(3,9,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl)acetate;molybdenum;1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-triene-13,14-dione (CID 158436033) is tert-butyl 2-bromoacetate;tert-butyl 2-(13,14-dioxo-1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-trien-9-yl)acetate;bis(carbon dioxide);6-[[9-(carboxymethyl)-6-(pyridin-2-ylmethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]methyl]pyridine-2-carboxylic acid;2-[9-[(6-methoxycarbonyl-2-pyridinyl)methyl]-6-[(6-methyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]acetic acid;methyl 2-[6-(chloromethyl)-2-pyridinyl]acetate;methyl 2-(3,9,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl)acetate;molybdenum;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-(13,14-dioxo-1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-trien-9-yl)acetate;bis(carbon dioxide);6-[[9-(carboxymethyl)-6-(pyridin-2-ylmethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]methyl]pyridine-2-carboxylic acid;2-[9-[(6-methoxycarbonyl-2-pyridinyl)methyl]-6-[(6-methyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]acetic acid;methyl 2-[6-(chloromethyl)-2-pyridinyl]acetate;methyl 2-(3,9,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl)acetate;molybdenum;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-(13,14-dioxo-1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-trien-9-yl)acetate;bis(carbon dioxide);6-[[9-(carboxymethyl)-6-(pyridin-2-ylmethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]methyl]pyridine-2-carboxylic acid;2-[9-[(6-methoxycarbonyl-2-pyridinyl)methyl]-6-[(6-methyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]acetic acid;methyl 2-[6-(chloromethyl)-2-pyridinyl]acetate;methyl 2-(3,9,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl)acetate;molybdenum;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.CC(C)(C)OC(=O)CN1CCN2CCN(Cc3cccc(n3)C1)C(=O)C2=O.COC(=O)CN1CCCCCNCc2cccc(n2)C1.COC(=O)Cc1cccc(CCl)n1.COC(=O)c1cccc(CN2CCN(Cc3cccc(C)n3)CCN(CC(=O)O)Cc3cccc(n3)C2)n1.O=C(O)CN1CCN(Cc2ccccn2)CCN(Cc2cccc(C(=O)O)n2)Cc2cccc(n2)C1.O=C1C(=O)N2CCN1CCNCc1cccc(n1)C2.O=C=O.O=C=O.[Mo].

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

The InChIKey is MSRFHHDQEXYZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O4.C26H30N6O4.C19H26N4O4.C15H23N3O2.C13H16N4O2.C9H10ClNO2.C6H11BrO2.2CO2.Mo/c1-21-6-3-7-22(29-21)16-32-12-14-33(19-25-10-5-11-26(31-25)28(37)38-2)17-23-8-4-9-24(30-23)18-34(15-13-32)20-27(35)36;33-25(34)19-32-14-12-30(15-20-5-1-2-10-27-20)11-13-31(16-21-6-3-7-22(17-32)28-21)18-23-8-4-9-24(29-23)26(35)36;1-19(2,3)27-16(24)13-21-7-8-22-9-10-23(18(26)17(22)25)12-15-6-4-5-14(11-21)20-15;1-20-15(19)12-18-9-4-2-3-8-16-10-13-6-5-7-14(11-18)17-13;18-12-13(19)17-7-6-16(12)5-4-14-8-10-2-1-3-11(9-17)15-10;1-13-9(12)5-7-3-2-4-8(6-10)11-7;1-6(2,3)9-5(8)4-7;2*2-1-3;/h3-11H,12-20H2,1-2H3,(H,35,36);1-10H,11-19H2,(H,33,34)(H,35,36);4-6H,7-13H2,1-3H3;5-7,16H,2-4,8-12H2,1H3;1-3,14H,4-9H2;2-4H,5-6H2,1H3;4H2,1-3H3;;;.

What are the key properties of tert-butyl 2-bromoacetate;tert-butyl 2-(13,14-dioxo-1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-trien-9-yl)acetate;bis(carbon dioxide);6-[[9-(carboxymethyl)-6-(pyridin-2-ylmethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]methyl]pyridine-2-carboxylic acid;2-[9-[(6-methoxycarbonyl-2-pyridinyl)methyl]-6-[(6-methyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]acetic acid;methyl 2-[6-(chloromethyl)-2-pyridinyl]acetate;methyl 2-(3,9,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl)acetate;molybdenum;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-(13,14-dioxo-1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-trien-9-yl)acetate;bis(carbon dioxide);6-[[9-(carboxymethyl)-6-(pyridin-2-ylmethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]methyl]pyridine-2-carboxylic acid;2-[9-[(6-methoxycarbonyl-2-pyridinyl)methyl]-6-[(6-methyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]acetic acid;methyl 2-[6-(chloromethyl)-2-pyridinyl]acetate;methyl 2-(3,9,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl)acetate;molybdenum;1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-triene-13,14-dione has a molecular weight of 2499.94 g/mol, XLogP of 7.53, 22 rotatable bonds, 5 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-bromoacetate;tert-butyl 2-(13,14-dioxo-1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-trien-9-yl)acetate;bis(carbon dioxide);6-[[9-(carboxymethyl)-6-(pyridin-2-ylmethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]methyl]pyridine-2-carboxylic acid;2-[9-[(6-methoxycarbonyl-2-pyridinyl)methyl]-6-[(6-methyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]acetic acid;methyl 2-[6-(chloromethyl)-2-pyridinyl]acetate;methyl 2-(3,9,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl)acetate;molybdenum;1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-triene-13,14-dione is sourced from PubChem (CID 158436033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).