tert-butyl 6-amino-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[2-amino-4-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]anilino]-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[4-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]-2-nitroanilino]-2-azaspiro[3.3]heptane-2-carboxylate;carbononitridic bromide;methane;zinc

C110H159BrN16O16Zn — CID 159566738

About tert-butyl 6-amino-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[2-amino-4-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]anilino]-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[4-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]-2-nitroanilino]-2-azaspiro[3.3]heptane-2-carboxylate;carbononitridic bromide;methane;zinc

tert-butyl 6-amino-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[2-amino-4-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]anilino]-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[4-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]-2-nitroanilino]-2-azaspiro[3.3]heptane-2-carboxylate;carbononitridic bromide;methane;zinc (PubChem CID 159566738) has the molecular formula C110H159BrN16O16Zn and a molecular weight of 2106.87 g/mol. Its IUPAC name is tert-butyl 6-amino-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[2-amino-4-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]anilino]-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[4-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]-2-nitroanilino]-2-azaspiro[3.3]heptane-2-carboxylate;carbononitridic bromide;methane;zinc.

Molecular Properties

• Compound Name: tert-butyl 6-amino-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[2-amino-4-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]anilino]-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[4-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]-2-nitroanilino]-2-azaspiro[3.3]heptane-2-carboxylate;carbononitridic bromide;methane;zinc
• PubChem CID: 159566738
• Molecular Formula: C110H159BrN16O16Zn
• Molecular Weight: 2106.87 g/mol
• Exact Mass: 2103.06
• IUPAC Name: tert-butyl 6-amino-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[2-amino-4-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]anilino]-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[4-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]-2-nitroanilino]-2-azaspiro[3.3]heptane-2-carboxylate;carbononitridic bromide;methane;zinc
• SMILES: C.CC(C)(C)OC(=O)N1CC2(CC(N)C2)C1.C[C@H](N(Cc1ccc(NC2CC3(C2)CN(C(=O)OC(C)(C)C)C3)c(N)c1)C(=O)OCc1ccccc1)C(C)(C)C.C[C@H](N(Cc1ccc(NC2CC3(C2)CN(C(=O)OC(C)(C)C)C3)c([N+](=O)[O-])c1)C(=O)OCc1ccccc1)C(C)(C)C.C[C@H](N(Cc1ccc2c(c1)nc(N)n2C1CC2(C1)CN(C(=O)OC(C)(C)C)C2)C(=O)OCc1ccccc1)C(C)(C)C.N#CBr.[Zn]
• InChI: InChI=1S/C33H45N5O4.C32H44N4O6.C32H46N4O4.C11H20N2O2.CBrN.CH4.Zn/c1-22(31(2,3)4)37(30(40)41-19-23-11-9-8-10-12-23)18-24-13-14-27-26(15-24)35-28(34)38(27)25-16-33(17-25)20-36(21-33)29(39)42-32(5,6)7;1-22(30(2,3)4)35(29(38)41-19-23-11-9-8-10-12-23)18-24-13-14-26(27(15-24)36(39)40)33-25-16-32(17-25)20-34(21-32)28(37)42-31(5,6)7;1-22(30(2,3)4)36(29(38)39-19-23-11-9-8-10-12-23)18-24-13-14-27(26(33)15-24)34-25-16-32(17-25)20-35(21-32)28(37)40-31(5,6)7;1-10(2,3)15-9(14)13-6-11(7-13)4-8(12)5-11;2-1-3;;/h8-15,22,25H,16-21H2,1-7H3,(H2,34,35);8-15,22,25,33H,16-21H2,1-7H3;8-15,22,25,34H,16-21,33H2,1-7H3;8H,4-7,12H2,1-3H3;;1H4;/t3*22-;;;;/m000..../s1
• InChIKey: MHHGHCPHCUXSBQ-IQUCHIFJSA-N
• XLogP: 23.24
• TPSA: 393.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 21
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2106.87
LogP ≤ 5	23.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-amino-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[2-amino-4-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]anilino]-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[4-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]-2-nitroanilino]-2-azaspiro[3.3]heptane-2-carboxylate;carbononitridic bromide;methane;zinc?

The IUPAC name of tert-butyl 6-amino-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[2-amino-4-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]anilino]-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[4-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]-2-nitroanilino]-2-azaspiro[3.3]heptane-2-carboxylate;carbononitridic bromide;methane;zinc (CID 159566738) is tert-butyl 6-amino-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[2-amino-4-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]anilino]-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[4-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]-2-nitroanilino]-2-azaspiro[3.3]heptane-2-carboxylate;carbononitridic bromide;methane;zinc.

What is the SMILES notation for tert-butyl 6-amino-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[2-amino-4-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]anilino]-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[4-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]-2-nitroanilino]-2-azaspiro[3.3]heptane-2-carboxylate;carbononitridic bromide;methane;zinc?

The canonical SMILES for tert-butyl 6-amino-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[2-amino-4-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]anilino]-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[4-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]-2-nitroanilino]-2-azaspiro[3.3]heptane-2-carboxylate;carbononitridic bromide;methane;zinc is C.CC(C)(C)OC(=O)N1CC2(CC(N)C2)C1.C[C@H](N(Cc1ccc(NC2CC3(C2)CN(C(=O)OC(C)(C)C)C3)c(N)c1)C(=O)OCc1ccccc1)C(C)(C)C.C[C@H](N(Cc1ccc(NC2CC3(C2)CN(C(=O)OC(C)(C)C)C3)c([N+](=O)[O-])c1)C(=O)OCc1ccccc1)C(C)(C)C.C[C@H](N(Cc1ccc2c(c1)nc(N)n2C1CC2(C1)CN(C(=O)OC(C)(C)C)C2)C(=O)OCc1ccccc1)C(C)(C)C.N#CBr.[Zn].

What is the InChIKey of tert-butyl 6-amino-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[2-amino-4-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]anilino]-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[4-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]-2-nitroanilino]-2-azaspiro[3.3]heptane-2-carboxylate;carbononitridic bromide;methane;zinc?

The InChIKey is MHHGHCPHCUXSBQ-IQUCHIFJSA-N. The full InChI is InChI=1S/C33H45N5O4.C32H44N4O6.C32H46N4O4.C11H20N2O2.CBrN.CH4.Zn/c1-22(31(2,3)4)37(30(40)41-19-23-11-9-8-10-12-23)18-24-13-14-27-26(15-24)35-28(34)38(27)25-16-33(17-25)20-36(21-33)29(39)42-32(5,6)7;1-22(30(2,3)4)35(29(38)41-19-23-11-9-8-10-12-23)18-24-13-14-26(27(15-24)36(39)40)33-25-16-32(17-25)20-34(21-32)28(37)42-31(5,6)7;1-22(30(2,3)4)36(29(38)39-19-23-11-9-8-10-12-23)18-24-13-14-27(26(33)15-24)34-25-16-32(17-25)20-35(21-32)28(37)40-31(5,6)7;1-10(2,3)15-9(14)13-6-11(7-13)4-8(12)5-11;2-1-3;;/h8-15,22,25H,16-21H2,1-7H3,(H2,34,35);8-15,22,25,33H,16-21H2,1-7H3;8-15,22,25,34H,16-21,33H2,1-7H3;8H,4-7,12H2,1-3H3;;1H4;/t3*22-;;;;/m000..../s1.

What are the key properties of tert-butyl 6-amino-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[2-amino-4-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]anilino]-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[4-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]-2-nitroanilino]-2-azaspiro[3.3]heptane-2-carboxylate;carbononitridic bromide;methane;zinc?

tert-butyl 6-amino-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[2-amino-4-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]anilino]-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[4-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]-2-nitroanilino]-2-azaspiro[3.3]heptane-2-carboxylate;carbononitridic bromide;methane;zinc has a molecular weight of 2106.87 g/mol, XLogP of 23.24, 21 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-amino-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[2-amino-4-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]anilino]-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[4-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]-2-nitroanilino]-2-azaspiro[3.3]heptane-2-carboxylate;carbononitridic bromide;methane;zinc is sourced from PubChem (CID 159566738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).