tert-butyl 6-hydroxy-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-(trifluoromethoxy)-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-[6-(trifluoromethoxy)-2-azaspiro[3.3]heptan-2-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;1-fluoro-4-isocyanobenzene;2-(4-isocyanophenyl)-6-(trifluoromethoxy)-2-azaspiro[3.3]heptane;6-(trifluoromethoxy)-2-azaspiro[3.3]heptane;[4-[6-(trifluoromethoxy)-2-azaspiro[3.3]heptan-2-yl]phenyl]methanamine

C99H114Cl2F16N14O13 — CID 161476529

About tert-butyl 6-hydroxy-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-(trifluoromethoxy)-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-[6-(trifluoromethoxy)-2-azaspiro[3.3]heptan-2-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;1-fluoro-4-isocyanobenzene;2-(4-isocyanophenyl)-6-(trifluoromethoxy)-2-azaspiro[3.3]heptane;6-(trifluoromethoxy)-2-azaspiro[3.3]heptane;[4-[6-(trifluoromethoxy)-2-azaspiro[3.3]heptan-2-yl]phenyl]methanamine

tert-butyl 6-hydroxy-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-(trifluoromethoxy)-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-[6-(trifluoromethoxy)-2-azaspiro[3.3]heptan-2-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;1-fluoro-4-isocyanobenzene;2-(4-isocyanophenyl)-6-(trifluoromethoxy)-2-azaspiro[3.3]heptane;6-(trifluoromethoxy)-2-azaspiro[3.3]heptane;[4-[6-(trifluoromethoxy)-2-azaspiro[3.3]heptan-2-yl]phenyl]methanamine (PubChem CID 161476529) has the molecular formula C99H114Cl2F16N14O13 and a molecular weight of 2082.96 g/mol. Its IUPAC name is tert-butyl 6-hydroxy-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-(trifluoromethoxy)-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-[6-(trifluoromethoxy)-2-azaspiro[3.3]heptan-2-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;1-fluoro-4-isocyanobenzene;2-(4-isocyanophenyl)-6-(trifluoromethoxy)-2-azaspiro[3.3]heptane;6-(trifluoromethoxy)-2-azaspiro[3.3]heptane;[4-[6-(trifluoromethoxy)-2-azaspiro[3.3]heptan-2-yl]phenyl]methanamine.

Molecular Properties

• Compound Name: tert-butyl 6-hydroxy-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-(trifluoromethoxy)-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-[6-(trifluoromethoxy)-2-azaspiro[3.3]heptan-2-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;1-fluoro-4-isocyanobenzene;2-(4-isocyanophenyl)-6-(trifluoromethoxy)-2-azaspiro[3.3]heptane;6-(trifluoromethoxy)-2-azaspiro[3.3]heptane;[4-[6-(trifluoromethoxy)-2-azaspiro[3.3]heptan-2-yl]phenyl]methanamine
• PubChem CID: 161476529
• Molecular Formula: C99H114Cl2F16N14O13
• Molecular Weight: 2082.96 g/mol
• Exact Mass: 2080.78
• IUPAC Name: tert-butyl 6-hydroxy-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-(trifluoromethoxy)-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-[6-(trifluoromethoxy)-2-azaspiro[3.3]heptan-2-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;1-fluoro-4-isocyanobenzene;2-(4-isocyanophenyl)-6-(trifluoromethoxy)-2-azaspiro[3.3]heptane;6-(trifluoromethoxy)-2-azaspiro[3.3]heptane;[4-[6-(trifluoromethoxy)-2-azaspiro[3.3]heptan-2-yl]phenyl]methanamine
• SMILES: CC(C)(C)OC(=O)N1CC2(CC(O)C2)C1.CC(C)(C)OC(=O)N1CC2(CC(OC(F)(F)F)C2)C1.CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CC3(CC(OC(F)(F)F)C3)C2)cc1.CCc1nc2ccc(Cl)cn2c1C(=O)O.FC(F)(F)OC1CC2(CNC2)C1.NCc1ccc(N2CC3(CC(OC(F)(F)F)C3)C2)cc1.[C-]#[N+]c1ccc(F)cc1.[C-]#[N+]c1ccc(N2CC3(CC(OC(F)(F)F)C3)C2)cc1
• InChI: InChI=1S/C24H24ClF3N4O2.C14H13F3N2O.C14H17F3N2O.C12H18F3NO3.C11H19NO3.C10H9ClN2O2.C7H10F3NO.C7H4FN/c1-2-19-21(32-12-16(25)5-8-20(32)30-19)22(33)29-11-15-3-6-17(7-4-15)31-13-23(14-31)9-18(10-23)34-24(26,27)28;1-18-10-2-4-11(5-3-10)19-8-13(9-19)6-12(7-13)20-14(15,16)17;15-14(16,17)20-12-5-13(6-12)8-19(9-13)11-3-1-10(7-18)2-4-11;1-10(2,3)19-9(17)16-6-11(7-16)4-8(5-11)18-12(13,14)15;1-10(2,3)15-9(14)12-6-11(7-12)4-8(13)5-11;1-2-7-9(10(14)15)13-5-6(11)3-4-8(13)12-7;8-7(9,10)12-5-1-6(2-5)3-11-4-6;1-9-7-4-2-6(8)3-5-7/h3-8,12,18H,2,9-11,13-14H2,1H3,(H,29,33);2-5,12H,6-9H2;1-4,12H,5-9,18H2;8H,4-7H2,1-3H3;8,13H,4-7H2,1-3H3;3-5H,2H2,1H3,(H,14,15);5,11H,1-4H2;2-5H
• InChIKey: WDUCNFGNOSSRDY-UHFFFAOYSA-N
• XLogP: 21.58
• TPSA: 282.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2082.96
LogP ≤ 5	21.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-hydroxy-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-(trifluoromethoxy)-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-[6-(trifluoromethoxy)-2-azaspiro[3.3]heptan-2-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;1-fluoro-4-isocyanobenzene;2-(4-isocyanophenyl)-6-(trifluoromethoxy)-2-azaspiro[3.3]heptane;6-(trifluoromethoxy)-2-azaspiro[3.3]heptane;[4-[6-(trifluoromethoxy)-2-azaspiro[3.3]heptan-2-yl]phenyl]methanamine?

The IUPAC name of tert-butyl 6-hydroxy-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-(trifluoromethoxy)-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-[6-(trifluoromethoxy)-2-azaspiro[3.3]heptan-2-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;1-fluoro-4-isocyanobenzene;2-(4-isocyanophenyl)-6-(trifluoromethoxy)-2-azaspiro[3.3]heptane;6-(trifluoromethoxy)-2-azaspiro[3.3]heptane;[4-[6-(trifluoromethoxy)-2-azaspiro[3.3]heptan-2-yl]phenyl]methanamine (CID 161476529) is tert-butyl 6-hydroxy-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-(trifluoromethoxy)-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-[6-(trifluoromethoxy)-2-azaspiro[3.3]heptan-2-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;1-fluoro-4-isocyanobenzene;2-(4-isocyanophenyl)-6-(trifluoromethoxy)-2-azaspiro[3.3]heptane;6-(trifluoromethoxy)-2-azaspiro[3.3]heptane;[4-[6-(trifluoromethoxy)-2-azaspiro[3.3]heptan-2-yl]phenyl]methanamine.

What is the SMILES notation for tert-butyl 6-hydroxy-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-(trifluoromethoxy)-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-[6-(trifluoromethoxy)-2-azaspiro[3.3]heptan-2-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;1-fluoro-4-isocyanobenzene;2-(4-isocyanophenyl)-6-(trifluoromethoxy)-2-azaspiro[3.3]heptane;6-(trifluoromethoxy)-2-azaspiro[3.3]heptane;[4-[6-(trifluoromethoxy)-2-azaspiro[3.3]heptan-2-yl]phenyl]methanamine?

The canonical SMILES for tert-butyl 6-hydroxy-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-(trifluoromethoxy)-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-[6-(trifluoromethoxy)-2-azaspiro[3.3]heptan-2-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;1-fluoro-4-isocyanobenzene;2-(4-isocyanophenyl)-6-(trifluoromethoxy)-2-azaspiro[3.3]heptane;6-(trifluoromethoxy)-2-azaspiro[3.3]heptane;[4-[6-(trifluoromethoxy)-2-azaspiro[3.3]heptan-2-yl]phenyl]methanamine is CC(C)(C)OC(=O)N1CC2(CC(O)C2)C1.CC(C)(C)OC(=O)N1CC2(CC(OC(F)(F)F)C2)C1.CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CC3(CC(OC(F)(F)F)C3)C2)cc1.CCc1nc2ccc(Cl)cn2c1C(=O)O.FC(F)(F)OC1CC2(CNC2)C1.NCc1ccc(N2CC3(CC(OC(F)(F)F)C3)C2)cc1.[C-]#[N+]c1ccc(F)cc1.[C-]#[N+]c1ccc(N2CC3(CC(OC(F)(F)F)C3)C2)cc1.

What is the InChIKey of tert-butyl 6-hydroxy-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-(trifluoromethoxy)-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-[6-(trifluoromethoxy)-2-azaspiro[3.3]heptan-2-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;1-fluoro-4-isocyanobenzene;2-(4-isocyanophenyl)-6-(trifluoromethoxy)-2-azaspiro[3.3]heptane;6-(trifluoromethoxy)-2-azaspiro[3.3]heptane;[4-[6-(trifluoromethoxy)-2-azaspiro[3.3]heptan-2-yl]phenyl]methanamine?

The InChIKey is WDUCNFGNOSSRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF3N4O2.C14H13F3N2O.C14H17F3N2O.C12H18F3NO3.C11H19NO3.C10H9ClN2O2.C7H10F3NO.C7H4FN/c1-2-19-21(32-12-16(25)5-8-20(32)30-19)22(33)29-11-15-3-6-17(7-4-15)31-13-23(14-31)9-18(10-23)34-24(26,27)28;1-18-10-2-4-11(5-3-10)19-8-13(9-19)6-12(7-13)20-14(15,16)17;15-14(16,17)20-12-5-13(6-12)8-19(9-13)11-3-1-10(7-18)2-4-11;1-10(2,3)19-9(17)16-6-11(7-16)4-8(5-11)18-12(13,14)15;1-10(2,3)15-9(14)12-6-11(7-12)4-8(13)5-11;1-2-7-9(10(14)15)13-5-6(11)3-4-8(13)12-7;8-7(9,10)12-5-1-6(2-5)3-11-4-6;1-9-7-4-2-6(8)3-5-7/h3-8,12,18H,2,9-11,13-14H2,1H3,(H,29,33);2-5,12H,6-9H2;1-4,12H,5-9,18H2;8H,4-7H2,1-3H3;8,13H,4-7H2,1-3H3;3-5H,2H2,1H3,(H,14,15);5,11H,1-4H2;2-5H.

What are the key properties of tert-butyl 6-hydroxy-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-(trifluoromethoxy)-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-[6-(trifluoromethoxy)-2-azaspiro[3.3]heptan-2-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;1-fluoro-4-isocyanobenzene;2-(4-isocyanophenyl)-6-(trifluoromethoxy)-2-azaspiro[3.3]heptane;6-(trifluoromethoxy)-2-azaspiro[3.3]heptane;[4-[6-(trifluoromethoxy)-2-azaspiro[3.3]heptan-2-yl]phenyl]methanamine?

tert-butyl 6-hydroxy-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-(trifluoromethoxy)-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-[6-(trifluoromethoxy)-2-azaspiro[3.3]heptan-2-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;1-fluoro-4-isocyanobenzene;2-(4-isocyanophenyl)-6-(trifluoromethoxy)-2-azaspiro[3.3]heptane;6-(trifluoromethoxy)-2-azaspiro[3.3]heptane;[4-[6-(trifluoromethoxy)-2-azaspiro[3.3]heptan-2-yl]phenyl]methanamine has a molecular weight of 2082.96 g/mol, XLogP of 21.58, 15 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-hydroxy-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-(trifluoromethoxy)-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-[6-(trifluoromethoxy)-2-azaspiro[3.3]heptan-2-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;1-fluoro-4-isocyanobenzene;2-(4-isocyanophenyl)-6-(trifluoromethoxy)-2-azaspiro[3.3]heptane;6-(trifluoromethoxy)-2-azaspiro[3.3]heptane;[4-[6-(trifluoromethoxy)-2-azaspiro[3.3]heptan-2-yl]phenyl]methanamine is sourced from PubChem (CID 161476529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).