6-azaspiro[3.4]octan-7-one;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-(7-oxo-6-azaspiro[3.4]octan-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;cyclobutanone;ethyl 2-cyclobutylideneacetate;ethyl 2-[1-(nitromethyl)cyclobutyl]acetate;methane;6-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-6-azaspiro[3.4]octan-7-one;nitromethane;phenyl N-(3,4,5-trifluorophenyl)carbamate

C96H128F6IN15O19 — CID 157250948

About 6-azaspiro[3.4]octan-7-one;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-(7-oxo-6-azaspiro[3.4]octan-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;cyclobutanone;ethyl 2-cyclobutylideneacetate;ethyl 2-[1-(nitromethyl)cyclobutyl]acetate;methane;6-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-6-azaspiro[3.4]octan-7-one;nitromethane;phenyl N-(3,4,5-trifluorophenyl)carbamate

6-azaspiro[3.4]octan-7-one;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-(7-oxo-6-azaspiro[3.4]octan-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;cyclobutanone;ethyl 2-cyclobutylideneacetate;ethyl 2-[1-(nitromethyl)cyclobutyl]acetate;methane;6-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-6-azaspiro[3.4]octan-7-one;nitromethane;phenyl N-(3,4,5-trifluorophenyl)carbamate (PubChem CID 157250948) has the molecular formula C96H128F6IN15O19 and a molecular weight of 2037.06 g/mol. Its IUPAC name is 6-azaspiro[3.4]octan-7-one;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-(7-oxo-6-azaspiro[3.4]octan-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;cyclobutanone;ethyl 2-cyclobutylideneacetate;ethyl 2-[1-(nitromethyl)cyclobutyl]acetate;methane;6-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-6-azaspiro[3.4]octan-7-one;nitromethane;phenyl N-(3,4,5-trifluorophenyl)carbamate.

Molecular Properties

• Compound Name: 6-azaspiro[3.4]octan-7-one;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-(7-oxo-6-azaspiro[3.4]octan-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;cyclobutanone;ethyl 2-cyclobutylideneacetate;ethyl 2-[1-(nitromethyl)cyclobutyl]acetate;methane;6-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-6-azaspiro[3.4]octan-7-one;nitromethane;phenyl N-(3,4,5-trifluorophenyl)carbamate
• PubChem CID: 157250948
• Molecular Formula: C96H128F6IN15O19
• Molecular Weight: 2037.06 g/mol
• Exact Mass: 2035.85
• IUPAC Name: 6-azaspiro[3.4]octan-7-one;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-(7-oxo-6-azaspiro[3.4]octan-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;cyclobutanone;ethyl 2-cyclobutylideneacetate;ethyl 2-[1-(nitromethyl)cyclobutyl]acetate;methane;6-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-6-azaspiro[3.4]octan-7-one;nitromethane;phenyl N-(3,4,5-trifluorophenyl)carbamate
• SMILES: C.CCOC(=O)C=C1CCC1.CCOC(=O)CC1(C[N+](=O)[O-])CCC1.C[C@H]1Cn2ncc(I)c2CN1C(=O)OC(C)(C)C.C[C@H]1Cn2ncc(N3CC4(CCC4)CC3=O)c2CN1C(=O)Cc1cc(F)c(F)c(F)c1.C[C@H]1Cn2ncc(N3CC4(CCC4)CC3=O)c2CN1C(=O)OC(C)(C)C.C[N+](=O)[O-].O=C(Nc1cc(F)c(F)c(F)c1)Oc1ccccc1.O=C1CC2(CCC2)CN1.O=C1CCC1
• InChI: InChI=1S/C22H23F3N4O2.C19H28N4O3.C13H8F3NO2.C12H18IN3O2.C9H15NO4.C8H12O2.C7H11NO.C4H6O.CH3NO2.CH4/c1-13-10-29-18(17(9-26-29)28-12-22(3-2-4-22)8-20(28)31)11-27(13)19(30)7-14-5-15(23)21(25)16(24)6-14;1-13-10-23-15(11-21(13)17(25)26-18(2,3)4)14(9-20-23)22-12-19(6-5-7-19)8-16(22)24;14-10-6-8(7-11(15)12(10)16)17-13(18)19-9-4-2-1-3-5-9;1-8-6-16-10(9(13)5-14-16)7-15(8)11(17)18-12(2,3)4;1-2-14-8(11)6-9(4-3-5-9)7-10(12)13;1-2-10-8(9)6-7-4-3-5-7;9-6-4-7(5-8-6)2-1-3-7;5-4-2-1-3-4;1-2(3)4;/h5-6,9,13H,2-4,7-8,10-12H2,1H3;9,13H,5-8,10-12H2,1-4H3;1-7H,(H,17,18);5,8H,6-7H2,1-4H3;2-7H2,1H3;6H,2-5H2,1H3;1-5H2,(H,8,9);1-3H2;1H3;1H4/t2*13-;;8-;;;;;;/m00.0....../s1
• InChIKey: AWILLLBEKUOEBR-BHLDFZDPSA-N
• XLogP: 17.44
• TPSA: 396.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 13
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2037.06
LogP ≤ 5	17.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-azaspiro[3.4]octan-7-one;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-(7-oxo-6-azaspiro[3.4]octan-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;cyclobutanone;ethyl 2-cyclobutylideneacetate;ethyl 2-[1-(nitromethyl)cyclobutyl]acetate;methane;6-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-6-azaspiro[3.4]octan-7-one;nitromethane;phenyl N-(3,4,5-trifluorophenyl)carbamate?

The IUPAC name of 6-azaspiro[3.4]octan-7-one;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-(7-oxo-6-azaspiro[3.4]octan-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;cyclobutanone;ethyl 2-cyclobutylideneacetate;ethyl 2-[1-(nitromethyl)cyclobutyl]acetate;methane;6-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-6-azaspiro[3.4]octan-7-one;nitromethane;phenyl N-(3,4,5-trifluorophenyl)carbamate (CID 157250948) is 6-azaspiro[3.4]octan-7-one;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-(7-oxo-6-azaspiro[3.4]octan-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;cyclobutanone;ethyl 2-cyclobutylideneacetate;ethyl 2-[1-(nitromethyl)cyclobutyl]acetate;methane;6-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-6-azaspiro[3.4]octan-7-one;nitromethane;phenyl N-(3,4,5-trifluorophenyl)carbamate.

What is the SMILES notation for 6-azaspiro[3.4]octan-7-one;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-(7-oxo-6-azaspiro[3.4]octan-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;cyclobutanone;ethyl 2-cyclobutylideneacetate;ethyl 2-[1-(nitromethyl)cyclobutyl]acetate;methane;6-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-6-azaspiro[3.4]octan-7-one;nitromethane;phenyl N-(3,4,5-trifluorophenyl)carbamate?

The canonical SMILES for 6-azaspiro[3.4]octan-7-one;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-(7-oxo-6-azaspiro[3.4]octan-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;cyclobutanone;ethyl 2-cyclobutylideneacetate;ethyl 2-[1-(nitromethyl)cyclobutyl]acetate;methane;6-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-6-azaspiro[3.4]octan-7-one;nitromethane;phenyl N-(3,4,5-trifluorophenyl)carbamate is C.CCOC(=O)C=C1CCC1.CCOC(=O)CC1(C[N+](=O)[O-])CCC1.C[C@H]1Cn2ncc(I)c2CN1C(=O)OC(C)(C)C.C[C@H]1Cn2ncc(N3CC4(CCC4)CC3=O)c2CN1C(=O)Cc1cc(F)c(F)c(F)c1.C[C@H]1Cn2ncc(N3CC4(CCC4)CC3=O)c2CN1C(=O)OC(C)(C)C.C[N+](=O)[O-].O=C(Nc1cc(F)c(F)c(F)c1)Oc1ccccc1.O=C1CC2(CCC2)CN1.O=C1CCC1.

What is the InChIKey of 6-azaspiro[3.4]octan-7-one;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-(7-oxo-6-azaspiro[3.4]octan-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;cyclobutanone;ethyl 2-cyclobutylideneacetate;ethyl 2-[1-(nitromethyl)cyclobutyl]acetate;methane;6-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-6-azaspiro[3.4]octan-7-one;nitromethane;phenyl N-(3,4,5-trifluorophenyl)carbamate?

The InChIKey is AWILLLBEKUOEBR-BHLDFZDPSA-N. The full InChI is InChI=1S/C22H23F3N4O2.C19H28N4O3.C13H8F3NO2.C12H18IN3O2.C9H15NO4.C8H12O2.C7H11NO.C4H6O.CH3NO2.CH4/c1-13-10-29-18(17(9-26-29)28-12-22(3-2-4-22)8-20(28)31)11-27(13)19(30)7-14-5-15(23)21(25)16(24)6-14;1-13-10-23-15(11-21(13)17(25)26-18(2,3)4)14(9-20-23)22-12-19(6-5-7-19)8-16(22)24;14-10-6-8(7-11(15)12(10)16)17-13(18)19-9-4-2-1-3-5-9;1-8-6-16-10(9(13)5-14-16)7-15(8)11(17)18-12(2,3)4;1-2-14-8(11)6-9(4-3-5-9)7-10(12)13;1-2-10-8(9)6-7-4-3-5-7;9-6-4-7(5-8-6)2-1-3-7;5-4-2-1-3-4;1-2(3)4;/h5-6,9,13H,2-4,7-8,10-12H2,1H3;9,13H,5-8,10-12H2,1-4H3;1-7H,(H,17,18);5,8H,6-7H2,1-4H3;2-7H2,1H3;6H,2-5H2,1H3;1-5H2,(H,8,9);1-3H2;1H3;1H4/t2*13-;;8-;;;;;;/m00.0....../s1.

What are the key properties of 6-azaspiro[3.4]octan-7-one;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-(7-oxo-6-azaspiro[3.4]octan-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;cyclobutanone;ethyl 2-cyclobutylideneacetate;ethyl 2-[1-(nitromethyl)cyclobutyl]acetate;methane;6-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-6-azaspiro[3.4]octan-7-one;nitromethane;phenyl N-(3,4,5-trifluorophenyl)carbamate?

6-azaspiro[3.4]octan-7-one;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-(7-oxo-6-azaspiro[3.4]octan-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;cyclobutanone;ethyl 2-cyclobutylideneacetate;ethyl 2-[1-(nitromethyl)cyclobutyl]acetate;methane;6-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-6-azaspiro[3.4]octan-7-one;nitromethane;phenyl N-(3,4,5-trifluorophenyl)carbamate has a molecular weight of 2037.06 g/mol, XLogP of 17.44, 13 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 6-azaspiro[3.4]octan-7-one;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-(7-oxo-6-azaspiro[3.4]octan-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;cyclobutanone;ethyl 2-cyclobutylideneacetate;ethyl 2-[1-(nitromethyl)cyclobutyl]acetate;methane;6-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-6-azaspiro[3.4]octan-7-one;nitromethane;phenyl N-(3,4,5-trifluorophenyl)carbamate is sourced from PubChem (CID 157250948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).