Tert-butyl (1R,3S,5R)-3-acetyl-2-azabicyclo[3.1.0]hexane-2-carboxylate;(2R,4R)-N-(3,4-difluorophenyl)-9-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide;2-[(2R,4R)-9-methoxycarbonyl-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetic acid;(1R,3S,5R)-2-(2-methoxy-2-oxoacetyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;methyl 2-[(1R,3S,5R)-3-acetyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoacetate;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
C94H110F4N12O29 — CID 159898457
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACtert-butyl (1R,3S,5R)-3-acetyl-2-azabicyclo[3.1.0]hexane-2-carboxylate;(2R,4R)-N-(3,4-difluorophenyl)-9-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide;2-[(2R,4R)-9-methoxycarbonyl-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetic acid;(1R,3S,5R)-2-(2-methoxy-2-oxoacetyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;methyl 2-[(1R,3S,5R)-3-acetyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoacetate;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESCC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)O.CCOC(=O)C(=O)c1c(C)c(C(=O)OC)n2c1C[C@H]1C[C@H]12.COC(=O)C(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)O.COC(=O)C(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(C)=O.COC(=O)c1c(C)c(C(=O)C(=O)O)c2n1[C@@H]1C[C@@H]1C2.Cc1c(C(=O)Nc2ccc(F)c(F)c2)c2n(c1C(=O)C(=O)NC1(c3cn[nH]n3)CC(F)(F)C1)[C@@H]1C[C@@H]1C2
InChIInChI=1S/C24H20F4N6O3.C15H17NO5.C13H13NO5.C12H19NO3.C11H17NO4.C10H13NO4.C9H11NO5/c1-10-18(21(36)30-12-2-3-13(25)14(26)6-12)16-5-11-4-15(11)34(16)19(10)20(35)22(37)31-23(8-24(27,28)9-23)17-7-29-33-32-17;1-4-21-15(19)13(17)11-7(2)12(14(18)20-3)16-9-5-8(9)6-10(11)16;1-5-9(11(15)12(16)17)8-4-6-3-7(6)14(8)10(5)13(18)19-2;1-7(14)9-5-8-6-10(8)13(9)11(15)16-12(2,3)4;1-11(2,3)16-10(15)12-7-4-6(7)5-8(12)9(13)14;1-5(12)7-3-6-4-8(6)11(7)9(13)10(14)15-2;1-15-9(14)7(11)10-5-2-4(5)3-6(10)8(12)13/h2-3,6-7,11,15H,4-5,8-9H2,1H3,(H,30,36)(H,31,37)(H,29,32,33);8-9H,4-6H2,1-3H3;6-7H,3-4H2,1-2H3,(H,16,17);8-10H,5-6H2,1-4H3;6-8H,4-5H2,1-3H3,(H,13,14);6-8H,3-4H2,1-2H3;4-6H,2-3H2,1H3,(H,12,13)/t11-,15-;8-,9-;6-,7-;8-,9-,10+;2*6-,7-,8+;4-,5-,6+/m1110101/s1
InChIKeyNVQNEZBTYFKLSA-OYOQHPTISA-N
MW1947.96 g/mol
LogP8.01
Rot. Bonds17
About Tert-butyl (1R,3S,5R)-3-acetyl-2-azabicyclo[3.1.0]hexane-2-carboxylate;(2R,4R)-N-(3,4-difluorophenyl)-9-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide;2-[(2R,4R)-9-methoxycarbonyl-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetic acid;(1R,3S,5R)-2-(2-methoxy-2-oxoacetyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;methyl 2-[(1R,3S,5R)-3-acetyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoacetate;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
Tert-butyl (1R,3S,5R)-3-acetyl-2-azabicyclo[3.1.0]hexane-2-carboxylate;(2R,4R)-N-(3,4-difluorophenyl)-9-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide;2-[(2R,4R)-9-methoxycarbonyl-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetic acid;(1R,3S,5R)-2-(2-methoxy-2-oxoacetyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;methyl 2-[(1R,3S,5R)-3-acetyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoacetate;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid (PubChem CID 159898457) has the molecular formula C94H110F4N12O29 and a molecular weight of 1947.96 g/mol. Its IUPAC name is tert-butyl (1R,3S,5R)-3-acetyl-2-azabicyclo[3.1.0]hexane-2-carboxylate;(2R,4R)-N-(3,4-difluorophenyl)-9-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide;2-[(2R,4R)-9-methoxycarbonyl-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetic acid;(1R,3S,5R)-2-(2-methoxy-2-oxoacetyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;methyl 2-[(1R,3S,5R)-3-acetyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoacetate;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid.
Molecular Properties
| Compound Name | Tert-butyl (1R,3S,5R)-3-acetyl-2-azabicyclo[3.1.0]hexane-2-carboxylate;(2R,4R)-N-(3,4-difluorophenyl)-9-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide;2-[(2R,4R)-9-methoxycarbonyl-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetic acid;(1R,3S,5R)-2-(2-methoxy-2-oxoacetyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;methyl 2-[(1R,3S,5R)-3-acetyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoacetate;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid |
|---|---|
| PubChem CID | 159898457 |
| Molecular Formula | C94H110F4N12O29 |
| Molecular Weight | 1947.96 g/mol |
| Exact Mass | 1946.74 |
| IUPAC Name | tert-butyl (1R,3S,5R)-3-acetyl-2-azabicyclo[3.1.0]hexane-2-carboxylate;(2R,4R)-N-(3,4-difluorophenyl)-9-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide;2-[(2R,4R)-9-methoxycarbonyl-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetic acid;(1R,3S,5R)-2-(2-methoxy-2-oxoacetyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;methyl 2-[(1R,3S,5R)-3-acetyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoacetate;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid |
| SMILES | CC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)O.CCOC(=O)C(=O)c1c(C)c(C(=O)OC)n2c1C[C@H]1C[C@H]12.COC(=O)C(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)O.COC(=O)C(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(C)=O.COC(=O)c1c(C)c(C(=O)C(=O)O)c2n1[C@@H]1C[C@@H]1C2.Cc1c(C(=O)Nc2ccc(F)c(F)c2)c2n(c1C(=O)C(=O)NC1(c3cn[nH]n3)CC(F)(F)C1)[C@@H]1C[C@@H]1C2 |
| InChI | InChI=1S/C24H20F4N6O3.C15H17NO5.C13H13NO5.C12H19NO3.C11H17NO4.C10H13NO4.C9H11NO5/c1-10-18(21(36)30-12-2-3-13(25)14(26)6-12)16-5-11-4-15(11)34(16)19(10)20(35)22(37)31-23(8-24(27,28)9-23)17-7-29-33-32-17;1-4-21-15(19)13(17)11-7(2)12(14(18)20-3)16-9-5-8(9)6-10(11)16;1-5-9(11(15)12(16)17)8-4-6-3-7(6)14(8)10(5)13(18)19-2;1-7(14)9-5-8-6-10(8)13(9)11(15)16-12(2,3)4;1-11(2,3)16-10(15)12-7-4-6(7)5-8(12)9(13)14;1-5(12)7-3-6-4-8(6)11(7)9(13)10(14)15-2;1-15-9(14)7(11)10-5-2-4(5)3-6(10)8(12)13/h2-3,6-7,11,15H,4-5,8-9H2,1H3,(H,30,36)(H,31,37)(H,29,32,33);8-9H,4-6H2,1-3H3;6-7H,3-4H2,1-2H3,(H,16,17);8-10H,5-6H2,1-4H3;6-8H,4-5H2,1-3H3,(H,13,14);6-8H,3-4H2,1-2H3;4-6H,2-3H2,1H3,(H,12,13)/t11-,15-;8-,9-;6-,7-;8-,9-,10+;2*6-,7-,8+;4-,5-,6+/m1110101/s1 |
| InChIKey | NVQNEZBTYFKLSA-OYOQHPTISA-N |
| XLogP | 8.01 |
| TPSA | 543.01 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 31 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 139 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1947.96 |
| LogP ≤ 5 | 8.01 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 31 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Tert-butyl (1R,3S,5R)-3-acetyl-2-azabicyclo[3.1.0]hexane-2-carboxylate;(2R,4R)-N-(3,4-difluorophenyl)-9-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide;2-[(2R,4R)-9-methoxycarbonyl-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetic acid;(1R,3S,5R)-2-(2-methoxy-2-oxoacetyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;methyl 2-[(1R,3S,5R)-3-acetyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoacetate;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The IUPAC name of Tert-butyl (1R,3S,5R)-3-acetyl-2-azabicyclo[3.1.0]hexane-2-carboxylate;(2R,4R)-N-(3,4-difluorophenyl)-9-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide;2-[(2R,4R)-9-methoxycarbonyl-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetic acid;(1R,3S,5R)-2-(2-methoxy-2-oxoacetyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;methyl 2-[(1R,3S,5R)-3-acetyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoacetate;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid (CID 159898457) is tert-butyl (1R,3S,5R)-3-acetyl-2-azabicyclo[3.1.0]hexane-2-carboxylate;(2R,4R)-N-(3,4-difluorophenyl)-9-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide;2-[(2R,4R)-9-methoxycarbonyl-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetic acid;(1R,3S,5R)-2-(2-methoxy-2-oxoacetyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;methyl 2-[(1R,3S,5R)-3-acetyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoacetate;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid.
What is the SMILES notation for Tert-butyl (1R,3S,5R)-3-acetyl-2-azabicyclo[3.1.0]hexane-2-carboxylate;(2R,4R)-N-(3,4-difluorophenyl)-9-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide;2-[(2R,4R)-9-methoxycarbonyl-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetic acid;(1R,3S,5R)-2-(2-methoxy-2-oxoacetyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;methyl 2-[(1R,3S,5R)-3-acetyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoacetate;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The canonical SMILES for Tert-butyl (1R,3S,5R)-3-acetyl-2-azabicyclo[3.1.0]hexane-2-carboxylate;(2R,4R)-N-(3,4-difluorophenyl)-9-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide;2-[(2R,4R)-9-methoxycarbonyl-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetic acid;(1R,3S,5R)-2-(2-methoxy-2-oxoacetyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;methyl 2-[(1R,3S,5R)-3-acetyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoacetate;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid is CC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)O.CCOC(=O)C(=O)c1c(C)c(C(=O)OC)n2c1C[C@H]1C[C@H]12.COC(=O)C(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)O.COC(=O)C(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(C)=O.COC(=O)c1c(C)c(C(=O)C(=O)O)c2n1[C@@H]1C[C@@H]1C2.Cc1c(C(=O)Nc2ccc(F)c(F)c2)c2n(c1C(=O)C(=O)NC1(c3cn[nH]n3)CC(F)(F)C1)[C@@H]1C[C@@H]1C2.
What is the InChIKey of Tert-butyl (1R,3S,5R)-3-acetyl-2-azabicyclo[3.1.0]hexane-2-carboxylate;(2R,4R)-N-(3,4-difluorophenyl)-9-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide;2-[(2R,4R)-9-methoxycarbonyl-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetic acid;(1R,3S,5R)-2-(2-methoxy-2-oxoacetyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;methyl 2-[(1R,3S,5R)-3-acetyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoacetate;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The InChIKey is NVQNEZBTYFKLSA-OYOQHPTISA-N. The full InChI is InChI=1S/C24H20F4N6O3.C15H17NO5.C13H13NO5.C12H19NO3.C11H17NO4.C10H13NO4.C9H11NO5/c1-10-18(21(36)30-12-2-3-13(25)14(26)6-12)16-5-11-4-15(11)34(16)19(10)20(35)22(37)31-23(8-24(27,28)9-23)17-7-29-33-32-17;1-4-21-15(19)13(17)11-7(2)12(14(18)20-3)16-9-5-8(9)6-10(11)16;1-5-9(11(15)12(16)17)8-4-6-3-7(6)14(8)10(5)13(18)19-2;1-7(14)9-5-8-6-10(8)13(9)11(15)16-12(2,3)4;1-11(2,3)16-10(15)12-7-4-6(7)5-8(12)9(13)14;1-5(12)7-3-6-4-8(6)11(7)9(13)10(14)15-2;1-15-9(14)7(11)10-5-2-4(5)3-6(10)8(12)13/h2-3,6-7,11,15H,4-5,8-9H2,1H3,(H,30,36)(H,31,37)(H,29,32,33);8-9H,4-6H2,1-3H3;6-7H,3-4H2,1-2H3,(H,16,17);8-10H,5-6H2,1-4H3;6-8H,4-5H2,1-3H3,(H,13,14);6-8H,3-4H2,1-2H3;4-6H,2-3H2,1H3,(H,12,13)/t11-,15-;8-,9-;6-,7-;8-,9-,10+;2*6-,7-,8+;4-,5-,6+/m1110101/s1.
What are the key properties of Tert-butyl (1R,3S,5R)-3-acetyl-2-azabicyclo[3.1.0]hexane-2-carboxylate;(2R,4R)-N-(3,4-difluorophenyl)-9-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide;2-[(2R,4R)-9-methoxycarbonyl-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetic acid;(1R,3S,5R)-2-(2-methoxy-2-oxoacetyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;methyl 2-[(1R,3S,5R)-3-acetyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoacetate;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
Tert-butyl (1R,3S,5R)-3-acetyl-2-azabicyclo[3.1.0]hexane-2-carboxylate;(2R,4R)-N-(3,4-difluorophenyl)-9-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide;2-[(2R,4R)-9-methoxycarbonyl-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetic acid;(1R,3S,5R)-2-(2-methoxy-2-oxoacetyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;methyl 2-[(1R,3S,5R)-3-acetyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoacetate;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid has a molecular weight of 1947.96 g/mol, XLogP of 8.01, 17 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl (1R,3S,5R)-3-acetyl-2-azabicyclo[3.1.0]hexane-2-carboxylate;(2R,4R)-N-(3,4-difluorophenyl)-9-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide;2-[(2R,4R)-9-methoxycarbonyl-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetic acid;(1R,3S,5R)-2-(2-methoxy-2-oxoacetyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;methyl 2-[(1R,3S,5R)-3-acetyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoacetate;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid is sourced from PubChem (CID 159898457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159898457 — identifiers, structure, computed properties (public domain)
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