tert-butyl 6-iodo-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-(4-isocyanophenyl)-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)-3-[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]propan-1-one;formic acid;1-iodo-4-(trifluoromethoxy)benzene;6-(4-isocyanophenyl)-2-azaspiro[3.3]heptane;(4-isocyanophenyl)boronic acid;6-(4-isocyanophenyl)-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptane;molecular hydrogen;[4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]methanamine;hydrofluoride;hydroiodide

C137H145BCl2F13I3N16O15 — CID 161350207

About tert-butyl 6-iodo-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-(4-isocyanophenyl)-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)-3-[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]propan-1-one;formic acid;1-iodo-4-(trifluoromethoxy)benzene;6-(4-isocyanophenyl)-2-azaspiro[3.3]heptane;(4-isocyanophenyl)boronic acid;6-(4-isocyanophenyl)-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptane;molecular hydrogen;[4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]methanamine;hydrofluoride;hydroiodide

tert-butyl 6-iodo-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-(4-isocyanophenyl)-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)-3-[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]propan-1-one;formic acid;1-iodo-4-(trifluoromethoxy)benzene;6-(4-isocyanophenyl)-2-azaspiro[3.3]heptane;(4-isocyanophenyl)boronic acid;6-(4-isocyanophenyl)-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptane;molecular hydrogen;[4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]methanamine;hydrofluoride;hydroiodide (PubChem CID 161350207) has the molecular formula C137H145BCl2F13I3N16O15 and a molecular weight of 2965.17 g/mol. Its IUPAC name is tert-butyl 6-iodo-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-(4-isocyanophenyl)-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)-3-[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]propan-1-one;formic acid;1-iodo-4-(trifluoromethoxy)benzene;6-(4-isocyanophenyl)-2-azaspiro[3.3]heptane;(4-isocyanophenyl)boronic acid;6-(4-isocyanophenyl)-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptane;molecular hydrogen;[4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]methanamine;hydrofluoride;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl 6-iodo-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-(4-isocyanophenyl)-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)-3-[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]propan-1-one;formic acid;1-iodo-4-(trifluoromethoxy)benzene;6-(4-isocyanophenyl)-2-azaspiro[3.3]heptane;(4-isocyanophenyl)boronic acid;6-(4-isocyanophenyl)-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptane;molecular hydrogen;[4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]methanamine;hydrofluoride;hydroiodide
• PubChem CID: 161350207
• Molecular Formula: C137H145BCl2F13I3N16O15
• Molecular Weight: 2965.17 g/mol
• Exact Mass: 2962.75
• IUPAC Name: tert-butyl 6-iodo-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-(4-isocyanophenyl)-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)-3-[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]propan-1-one;formic acid;1-iodo-4-(trifluoromethoxy)benzene;6-(4-isocyanophenyl)-2-azaspiro[3.3]heptane;(4-isocyanophenyl)boronic acid;6-(4-isocyanophenyl)-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptane;molecular hydrogen;[4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]methanamine;hydrofluoride;hydroiodide
• SMILES: CC(C)(C)OC(=O)N1CC2(CC(I)C2)C1.CCc1nc2ccc(Cl)cn2c1C(=O)CCc1ccc(N2CC3(C2)CN(c2ccc(OC(F)(F)F)cc2)C3)cc1.CCc1nc2ccc(Cl)cn2c1C(=O)O.F.FC(F)(F)Oc1ccc(I)cc1.I.NCc1ccc(C2CC3(C2)CN(c2ccc(OC(F)(F)F)cc2)C3)cc1.O=CO.[C-]#[N+]c1ccc(B(O)O)cc1.[C-]#[N+]c1ccc(C2CC3(C2)CN(C(=O)OC(C)(C)C)C3)cc1.[C-]#[N+]c1ccc(C2CC3(C2)CN(c2ccc(OC(F)(F)F)cc2)C3)cc1.[C-]#[N+]c1ccc(C2CC3(CNC3)C2)cc1.[H][H]
• InChI: InChI=1S/C30H28ClF3N4O2.C20H17F3N2O.C20H21F3N2O.C18H22N2O2.C13H14N2.C11H18INO2.C10H9ClN2O2.C7H6BNO2.C7H4F3IO.CH2O2.FH.HI.H2/c1-2-25-28(38-15-21(31)6-14-27(38)35-25)26(39)13-5-20-3-7-22(8-4-20)36-16-29(17-36)18-37(19-29)23-9-11-24(12-10-23)40-30(32,33)34;1-24-16-4-2-14(3-5-16)15-10-19(11-15)12-25(13-19)17-6-8-18(9-7-17)26-20(21,22)23;21-20(22,23)26-18-7-5-17(6-8-18)25-12-19(13-25)9-16(10-19)15-3-1-14(11-24)2-4-15;1-17(2,3)22-16(21)20-11-18(12-20)9-14(10-18)13-5-7-15(19-4)8-6-13;1-14-12-4-2-10(3-5-12)11-6-13(7-11)8-15-9-13;1-10(2,3)15-9(14)13-6-11(7-13)4-8(12)5-11;1-2-7-9(10(14)15)13-5-6(11)3-4-8(13)12-7;1-9-7-4-2-6(3-5-7)8(10)11;8-7(9,10)12-6-3-1-5(11)2-4-6;2-1-3;;;/h3-4,6-12,14-15H,2,5,13,16-19H2,1H3;2-9,15H,10-13H2;1-8,16H,9-13,24H2;5-8,14H,9-12H2,1-3H3;2-5,11,15H,6-9H2;8H,4-7H2,1-3H3;3-5H,2H2,1H3,(H,14,15);2-5,10-11H;1-4H;1H,(H,2,3);3*1H
• InChIKey: GNVQHTUMZGCLPR-UHFFFAOYSA-N
• XLogP: 32.49
• TPSA: 331.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 21
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2965.17
LogP ≤ 5	32.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-iodo-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-(4-isocyanophenyl)-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)-3-[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]propan-1-one;formic acid;1-iodo-4-(trifluoromethoxy)benzene;6-(4-isocyanophenyl)-2-azaspiro[3.3]heptane;(4-isocyanophenyl)boronic acid;6-(4-isocyanophenyl)-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptane;molecular hydrogen;[4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]methanamine;hydrofluoride;hydroiodide?

The IUPAC name of tert-butyl 6-iodo-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-(4-isocyanophenyl)-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)-3-[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]propan-1-one;formic acid;1-iodo-4-(trifluoromethoxy)benzene;6-(4-isocyanophenyl)-2-azaspiro[3.3]heptane;(4-isocyanophenyl)boronic acid;6-(4-isocyanophenyl)-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptane;molecular hydrogen;[4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]methanamine;hydrofluoride;hydroiodide (CID 161350207) is tert-butyl 6-iodo-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-(4-isocyanophenyl)-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)-3-[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]propan-1-one;formic acid;1-iodo-4-(trifluoromethoxy)benzene;6-(4-isocyanophenyl)-2-azaspiro[3.3]heptane;(4-isocyanophenyl)boronic acid;6-(4-isocyanophenyl)-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptane;molecular hydrogen;[4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]methanamine;hydrofluoride;hydroiodide.

What is the SMILES notation for tert-butyl 6-iodo-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-(4-isocyanophenyl)-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)-3-[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]propan-1-one;formic acid;1-iodo-4-(trifluoromethoxy)benzene;6-(4-isocyanophenyl)-2-azaspiro[3.3]heptane;(4-isocyanophenyl)boronic acid;6-(4-isocyanophenyl)-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptane;molecular hydrogen;[4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]methanamine;hydrofluoride;hydroiodide?

The canonical SMILES for tert-butyl 6-iodo-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-(4-isocyanophenyl)-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)-3-[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]propan-1-one;formic acid;1-iodo-4-(trifluoromethoxy)benzene;6-(4-isocyanophenyl)-2-azaspiro[3.3]heptane;(4-isocyanophenyl)boronic acid;6-(4-isocyanophenyl)-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptane;molecular hydrogen;[4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]methanamine;hydrofluoride;hydroiodide is CC(C)(C)OC(=O)N1CC2(CC(I)C2)C1.CCc1nc2ccc(Cl)cn2c1C(=O)CCc1ccc(N2CC3(C2)CN(c2ccc(OC(F)(F)F)cc2)C3)cc1.CCc1nc2ccc(Cl)cn2c1C(=O)O.F.FC(F)(F)Oc1ccc(I)cc1.I.NCc1ccc(C2CC3(C2)CN(c2ccc(OC(F)(F)F)cc2)C3)cc1.O=CO.[C-]#[N+]c1ccc(B(O)O)cc1.[C-]#[N+]c1ccc(C2CC3(C2)CN(C(=O)OC(C)(C)C)C3)cc1.[C-]#[N+]c1ccc(C2CC3(C2)CN(c2ccc(OC(F)(F)F)cc2)C3)cc1.[C-]#[N+]c1ccc(C2CC3(CNC3)C2)cc1.[H][H].

What is the InChIKey of tert-butyl 6-iodo-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-(4-isocyanophenyl)-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)-3-[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]propan-1-one;formic acid;1-iodo-4-(trifluoromethoxy)benzene;6-(4-isocyanophenyl)-2-azaspiro[3.3]heptane;(4-isocyanophenyl)boronic acid;6-(4-isocyanophenyl)-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptane;molecular hydrogen;[4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]methanamine;hydrofluoride;hydroiodide?

The InChIKey is GNVQHTUMZGCLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClF3N4O2.C20H17F3N2O.C20H21F3N2O.C18H22N2O2.C13H14N2.C11H18INO2.C10H9ClN2O2.C7H6BNO2.C7H4F3IO.CH2O2.FH.HI.H2/c1-2-25-28(38-15-21(31)6-14-27(38)35-25)26(39)13-5-20-3-7-22(8-4-20)36-16-29(17-36)18-37(19-29)23-9-11-24(12-10-23)40-30(32,33)34;1-24-16-4-2-14(3-5-16)15-10-19(11-15)12-25(13-19)17-6-8-18(9-7-17)26-20(21,22)23;21-20(22,23)26-18-7-5-17(6-8-18)25-12-19(13-25)9-16(10-19)15-3-1-14(11-24)2-4-15;1-17(2,3)22-16(21)20-11-18(12-20)9-14(10-18)13-5-7-15(19-4)8-6-13;1-14-12-4-2-10(3-5-12)11-6-13(7-11)8-15-9-13;1-10(2,3)15-9(14)13-6-11(7-13)4-8(12)5-11;1-2-7-9(10(14)15)13-5-6(11)3-4-8(13)12-7;1-9-7-4-2-6(3-5-7)8(10)11;8-7(9,10)12-6-3-1-5(11)2-4-6;2-1-3;;;/h3-4,6-12,14-15H,2,5,13,16-19H2,1H3;2-9,15H,10-13H2;1-8,16H,9-13,24H2;5-8,14H,9-12H2,1-3H3;2-5,11,15H,6-9H2;8H,4-7H2,1-3H3;3-5H,2H2,1H3,(H,14,15);2-5,10-11H;1-4H;1H,(H,2,3);3*1H.

What are the key properties of tert-butyl 6-iodo-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-(4-isocyanophenyl)-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)-3-[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]propan-1-one;formic acid;1-iodo-4-(trifluoromethoxy)benzene;6-(4-isocyanophenyl)-2-azaspiro[3.3]heptane;(4-isocyanophenyl)boronic acid;6-(4-isocyanophenyl)-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptane;molecular hydrogen;[4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]methanamine;hydrofluoride;hydroiodide?

tert-butyl 6-iodo-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-(4-isocyanophenyl)-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)-3-[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]propan-1-one;formic acid;1-iodo-4-(trifluoromethoxy)benzene;6-(4-isocyanophenyl)-2-azaspiro[3.3]heptane;(4-isocyanophenyl)boronic acid;6-(4-isocyanophenyl)-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptane;molecular hydrogen;[4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]methanamine;hydrofluoride;hydroiodide has a molecular weight of 2965.17 g/mol, XLogP of 32.49, 21 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-iodo-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-(4-isocyanophenyl)-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)-3-[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]propan-1-one;formic acid;1-iodo-4-(trifluoromethoxy)benzene;6-(4-isocyanophenyl)-2-azaspiro[3.3]heptane;(4-isocyanophenyl)boronic acid;6-(4-isocyanophenyl)-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptane;molecular hydrogen;[4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]methanamine;hydrofluoride;hydroiodide is sourced from PubChem (CID 161350207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).