tert-butyl 6-(difluoromethoxy)-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-hydroxy-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;6-(difluoromethoxy)-2-azaspiro[3.3]heptane;[4-[6-(difluoromethoxy)-2-azaspiro[3.3]heptan-2-yl]phenyl]methanamine;6-(difluoromethoxy)-2-(4-isocyanophenyl)-2-azaspiro[3.3]heptane;1-fluoro-4-isocyanobenzene

C99H118Cl2F12N14O13 — CID 158911668

About tert-butyl 6-(difluoromethoxy)-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-hydroxy-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;6-(difluoromethoxy)-2-azaspiro[3.3]heptane;[4-[6-(difluoromethoxy)-2-azaspiro[3.3]heptan-2-yl]phenyl]methanamine;6-(difluoromethoxy)-2-(4-isocyanophenyl)-2-azaspiro[3.3]heptane;1-fluoro-4-isocyanobenzene

tert-butyl 6-(difluoromethoxy)-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-hydroxy-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;6-(difluoromethoxy)-2-azaspiro[3.3]heptane;[4-[6-(difluoromethoxy)-2-azaspiro[3.3]heptan-2-yl]phenyl]methanamine;6-(difluoromethoxy)-2-(4-isocyanophenyl)-2-azaspiro[3.3]heptane;1-fluoro-4-isocyanobenzene (PubChem CID 158911668) has the molecular formula C99H118Cl2F12N14O13 and a molecular weight of 2011.00 g/mol. Its IUPAC name is tert-butyl 6-(difluoromethoxy)-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-hydroxy-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;6-(difluoromethoxy)-2-azaspiro[3.3]heptane;[4-[6-(difluoromethoxy)-2-azaspiro[3.3]heptan-2-yl]phenyl]methanamine;6-(difluoromethoxy)-2-(4-isocyanophenyl)-2-azaspiro[3.3]heptane;1-fluoro-4-isocyanobenzene.

Molecular Properties

• Compound Name: tert-butyl 6-(difluoromethoxy)-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-hydroxy-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;6-(difluoromethoxy)-2-azaspiro[3.3]heptane;[4-[6-(difluoromethoxy)-2-azaspiro[3.3]heptan-2-yl]phenyl]methanamine;6-(difluoromethoxy)-2-(4-isocyanophenyl)-2-azaspiro[3.3]heptane;1-fluoro-4-isocyanobenzene
• PubChem CID: 158911668
• Molecular Formula: C99H118Cl2F12N14O13
• Molecular Weight: 2011.00 g/mol
• Exact Mass: 2008.82
• IUPAC Name: tert-butyl 6-(difluoromethoxy)-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-hydroxy-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;6-(difluoromethoxy)-2-azaspiro[3.3]heptane;[4-[6-(difluoromethoxy)-2-azaspiro[3.3]heptan-2-yl]phenyl]methanamine;6-(difluoromethoxy)-2-(4-isocyanophenyl)-2-azaspiro[3.3]heptane;1-fluoro-4-isocyanobenzene
• SMILES: CC(C)(C)OC(=O)N1CC2(CC(O)C2)C1.CC(C)(C)OC(=O)N1CC2(CC(OC(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)OC1CC2(CNC2)C1.NCc1ccc(N2CC3(CC(OC(F)F)C3)C2)cc1.[C-]#[N+]c1ccc(F)cc1.[C-]#[N+]c1ccc(N2CC3(CC(OC(F)F)C3)C2)cc1
• InChI: InChI=1S/C24H24ClF3N4O2.C14H14F2N2O.C14H18F2N2O.C12H19F2NO3.C11H19NO3.C10H9ClN2O2.C7H11F2NO.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;1-17-10-2-4-11(5-3-10)18-8-14(9-18)6-12(7-14)19-13(15)16;15-13(16)19-12-5-14(6-12)8-18(9-14)11-3-1-10(7-17)2-4-11;1-11(2,3)18-10(16)15-6-12(7-15)4-8(5-12)17-9(13)14;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;8-6(9)11-5-1-7(2-5)3-10-4-7;1-9-7-4-2-6(8)3-5-7/h3-8,12,18H,2,9-11,13-14H2,1H3,(H,29,33);2-5,12-13H,6-9H2;1-4,12-13H,5-9,17H2;8-9H,4-7H2,1-3H3;8,13H,4-7H2,1-3H3;3-5H,2H2,1H3,(H,14,15);5-6,10H,1-4H2;2-5H
• InChIKey: JGSPHIUTZXTZSU-UHFFFAOYSA-N
• XLogP: 20.39
• TPSA: 282.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 19
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2011.00
LogP ≤ 5	20.39
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-(difluoromethoxy)-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-hydroxy-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;6-(difluoromethoxy)-2-azaspiro[3.3]heptane;[4-[6-(difluoromethoxy)-2-azaspiro[3.3]heptan-2-yl]phenyl]methanamine;6-(difluoromethoxy)-2-(4-isocyanophenyl)-2-azaspiro[3.3]heptane;1-fluoro-4-isocyanobenzene?

The IUPAC name of tert-butyl 6-(difluoromethoxy)-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-hydroxy-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;6-(difluoromethoxy)-2-azaspiro[3.3]heptane;[4-[6-(difluoromethoxy)-2-azaspiro[3.3]heptan-2-yl]phenyl]methanamine;6-(difluoromethoxy)-2-(4-isocyanophenyl)-2-azaspiro[3.3]heptane;1-fluoro-4-isocyanobenzene (CID 158911668) is tert-butyl 6-(difluoromethoxy)-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-hydroxy-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;6-(difluoromethoxy)-2-azaspiro[3.3]heptane;[4-[6-(difluoromethoxy)-2-azaspiro[3.3]heptan-2-yl]phenyl]methanamine;6-(difluoromethoxy)-2-(4-isocyanophenyl)-2-azaspiro[3.3]heptane;1-fluoro-4-isocyanobenzene.

What is the SMILES notation for tert-butyl 6-(difluoromethoxy)-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-hydroxy-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;6-(difluoromethoxy)-2-azaspiro[3.3]heptane;[4-[6-(difluoromethoxy)-2-azaspiro[3.3]heptan-2-yl]phenyl]methanamine;6-(difluoromethoxy)-2-(4-isocyanophenyl)-2-azaspiro[3.3]heptane;1-fluoro-4-isocyanobenzene?

The canonical SMILES for tert-butyl 6-(difluoromethoxy)-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-hydroxy-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;6-(difluoromethoxy)-2-azaspiro[3.3]heptane;[4-[6-(difluoromethoxy)-2-azaspiro[3.3]heptan-2-yl]phenyl]methanamine;6-(difluoromethoxy)-2-(4-isocyanophenyl)-2-azaspiro[3.3]heptane;1-fluoro-4-isocyanobenzene is CC(C)(C)OC(=O)N1CC2(CC(O)C2)C1.CC(C)(C)OC(=O)N1CC2(CC(OC(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)OC1CC2(CNC2)C1.NCc1ccc(N2CC3(CC(OC(F)F)C3)C2)cc1.[C-]#[N+]c1ccc(F)cc1.[C-]#[N+]c1ccc(N2CC3(CC(OC(F)F)C3)C2)cc1.

What is the InChIKey of tert-butyl 6-(difluoromethoxy)-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-hydroxy-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;6-(difluoromethoxy)-2-azaspiro[3.3]heptane;[4-[6-(difluoromethoxy)-2-azaspiro[3.3]heptan-2-yl]phenyl]methanamine;6-(difluoromethoxy)-2-(4-isocyanophenyl)-2-azaspiro[3.3]heptane;1-fluoro-4-isocyanobenzene?

The InChIKey is JGSPHIUTZXTZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF3N4O2.C14H14F2N2O.C14H18F2N2O.C12H19F2NO3.C11H19NO3.C10H9ClN2O2.C7H11F2NO.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;1-17-10-2-4-11(5-3-10)18-8-14(9-18)6-12(7-14)19-13(15)16;15-13(16)19-12-5-14(6-12)8-18(9-14)11-3-1-10(7-17)2-4-11;1-11(2,3)18-10(16)15-6-12(7-15)4-8(5-12)17-9(13)14;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;8-6(9)11-5-1-7(2-5)3-10-4-7;1-9-7-4-2-6(8)3-5-7/h3-8,12,18H,2,9-11,13-14H2,1H3,(H,29,33);2-5,12-13H,6-9H2;1-4,12-13H,5-9,17H2;8-9H,4-7H2,1-3H3;8,13H,4-7H2,1-3H3;3-5H,2H2,1H3,(H,14,15);5-6,10H,1-4H2;2-5H.

What are the key properties of tert-butyl 6-(difluoromethoxy)-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-hydroxy-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;6-(difluoromethoxy)-2-azaspiro[3.3]heptane;[4-[6-(difluoromethoxy)-2-azaspiro[3.3]heptan-2-yl]phenyl]methanamine;6-(difluoromethoxy)-2-(4-isocyanophenyl)-2-azaspiro[3.3]heptane;1-fluoro-4-isocyanobenzene?

tert-butyl 6-(difluoromethoxy)-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-hydroxy-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;6-(difluoromethoxy)-2-azaspiro[3.3]heptane;[4-[6-(difluoromethoxy)-2-azaspiro[3.3]heptan-2-yl]phenyl]methanamine;6-(difluoromethoxy)-2-(4-isocyanophenyl)-2-azaspiro[3.3]heptane;1-fluoro-4-isocyanobenzene has a molecular weight of 2011.00 g/mol, XLogP of 20.39, 19 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-(difluoromethoxy)-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-hydroxy-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;6-(difluoromethoxy)-2-azaspiro[3.3]heptane;[4-[6-(difluoromethoxy)-2-azaspiro[3.3]heptan-2-yl]phenyl]methanamine;6-(difluoromethoxy)-2-(4-isocyanophenyl)-2-azaspiro[3.3]heptane;1-fluoro-4-isocyanobenzene is sourced from PubChem (CID 158911668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).