3-O-benzyl 2-O-tert-butyl (1R,3R,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;benzyl (1R,5R)-2-(2-methoxy-2-oxoacetyl)-2-azabicyclo[3.1.0]hexane-3-carboxylate;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;(1R,3R,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid

C60H74N4O18 — CID 158337823

About 3-O-benzyl 2-O-tert-butyl (1R,3R,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;benzyl (1R,5R)-2-(2-methoxy-2-oxoacetyl)-2-azabicyclo[3.1.0]hexane-3-carboxylate;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;(1R,3R,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid

3-O-benzyl 2-O-tert-butyl (1R,3R,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;benzyl (1R,5R)-2-(2-methoxy-2-oxoacetyl)-2-azabicyclo[3.1.0]hexane-3-carboxylate;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;(1R,3R,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid (PubChem CID 158337823) has the molecular formula C60H74N4O18 and a molecular weight of 1139.26 g/mol. Its IUPAC name is 3-O-benzyl 2-O-tert-butyl (1R,3R,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;benzyl (1R,5R)-2-(2-methoxy-2-oxoacetyl)-2-azabicyclo[3.1.0]hexane-3-carboxylate;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;(1R,3R,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-O-benzyl 2-O-tert-butyl (1R,3R,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;benzyl (1R,5R)-2-(2-methoxy-2-oxoacetyl)-2-azabicyclo[3.1.0]hexane-3-carboxylate;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;(1R,3R,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
• PubChem CID: 158337823
• Molecular Formula: C60H74N4O18
• Molecular Weight: 1139.26 g/mol
• Exact Mass: 1138.50
• IUPAC Name: 3-O-benzyl 2-O-tert-butyl (1R,3R,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;benzyl (1R,5R)-2-(2-methoxy-2-oxoacetyl)-2-azabicyclo[3.1.0]hexane-3-carboxylate;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;(1R,3R,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1[C@@H](C(=O)O)C[C@H]2C[C@H]21.CC(C)(C)OC(=O)N1[C@@H](C(=O)OCc2ccccc2)C[C@H]2C[C@H]21.CCOC(=O)C(=O)c1c(C)c(C(=O)OC)n2c1C[C@H]1C[C@H]12.COC(=O)C(=O)N1C(C(=O)OCc2ccccc2)C[C@H]2C[C@H]21
• InChI: InChI=1S/C18H23NO4.C16H17NO5.C15H17NO5.C11H17NO4/c1-18(2,3)23-17(21)19-14-9-13(14)10-15(19)16(20)22-11-12-7-5-4-6-8-12;1-21-16(20)14(18)17-12-7-11(12)8-13(17)15(19)22-9-10-5-3-2-4-6-10;1-4-21-15(19)13(17)11-7(2)12(14(18)20-3)16-9-5-8(9)6-10(11)16;1-11(2,3)16-10(15)12-7-4-6(7)5-8(12)9(13)14/h4-8,13-15H,9-11H2,1-3H3;2-6,11-13H,7-9H2,1H3;8-9H,4-6H2,1-3H3;6-8H,4-5H2,1-3H3,(H,13,14)/t13-,14-,15-;11-,12-,13?;8-,9-;6-,7-,8-/m1111/s1
• InChIKey: GQUKYIFFTFDIQZ-VTEJWGDCSA-N
• XLogP: 6.93
• TPSA: 270.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1139.26
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

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 3-O-benzyl 2-O-tert-butyl (1R,3R,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;benzyl (1R,5R)-2-(2-methoxy-2-oxoacetyl)-2-azabicyclo[3.1.0]hexane-3-carboxylate;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;(1R,3R,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?

The IUPAC name of 3-O-benzyl 2-O-tert-butyl (1R,3R,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;benzyl (1R,5R)-2-(2-methoxy-2-oxoacetyl)-2-azabicyclo[3.1.0]hexane-3-carboxylate;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;(1R,3R,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid (CID 158337823) is 3-O-benzyl 2-O-tert-butyl (1R,3R,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;benzyl (1R,5R)-2-(2-methoxy-2-oxoacetyl)-2-azabicyclo[3.1.0]hexane-3-carboxylate;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;(1R,3R,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid.

What is the SMILES notation for 3-O-benzyl 2-O-tert-butyl (1R,3R,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;benzyl (1R,5R)-2-(2-methoxy-2-oxoacetyl)-2-azabicyclo[3.1.0]hexane-3-carboxylate;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;(1R,3R,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?

The canonical SMILES for 3-O-benzyl 2-O-tert-butyl (1R,3R,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;benzyl (1R,5R)-2-(2-methoxy-2-oxoacetyl)-2-azabicyclo[3.1.0]hexane-3-carboxylate;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;(1R,3R,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid is CC(C)(C)OC(=O)N1[C@@H](C(=O)O)C[C@H]2C[C@H]21.CC(C)(C)OC(=O)N1[C@@H](C(=O)OCc2ccccc2)C[C@H]2C[C@H]21.CCOC(=O)C(=O)c1c(C)c(C(=O)OC)n2c1C[C@H]1C[C@H]12.COC(=O)C(=O)N1C(C(=O)OCc2ccccc2)C[C@H]2C[C@H]21.

What is the InChIKey of 3-O-benzyl 2-O-tert-butyl (1R,3R,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;benzyl (1R,5R)-2-(2-methoxy-2-oxoacetyl)-2-azabicyclo[3.1.0]hexane-3-carboxylate;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;(1R,3R,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?

The InChIKey is GQUKYIFFTFDIQZ-VTEJWGDCSA-N. The full InChI is InChI=1S/C18H23NO4.C16H17NO5.C15H17NO5.C11H17NO4/c1-18(2,3)23-17(21)19-14-9-13(14)10-15(19)16(20)22-11-12-7-5-4-6-8-12;1-21-16(20)14(18)17-12-7-11(12)8-13(17)15(19)22-9-10-5-3-2-4-6-10;1-4-21-15(19)13(17)11-7(2)12(14(18)20-3)16-9-5-8(9)6-10(11)16;1-11(2,3)16-10(15)12-7-4-6(7)5-8(12)9(13)14/h4-8,13-15H,9-11H2,1-3H3;2-6,11-13H,7-9H2,1H3;8-9H,4-6H2,1-3H3;6-8H,4-5H2,1-3H3,(H,13,14)/t13-,14-,15-;11-,12-,13?;8-,9-;6-,7-,8-/m1111/s1.

What are the key properties of 3-O-benzyl 2-O-tert-butyl (1R,3R,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;benzyl (1R,5R)-2-(2-methoxy-2-oxoacetyl)-2-azabicyclo[3.1.0]hexane-3-carboxylate;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;(1R,3R,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?

3-O-benzyl 2-O-tert-butyl (1R,3R,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;benzyl (1R,5R)-2-(2-methoxy-2-oxoacetyl)-2-azabicyclo[3.1.0]hexane-3-carboxylate;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;(1R,3R,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid has a molecular weight of 1139.26 g/mol, XLogP of 6.93, 11 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-benzyl 2-O-tert-butyl (1R,3R,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;benzyl (1R,5R)-2-(2-methoxy-2-oxoacetyl)-2-azabicyclo[3.1.0]hexane-3-carboxylate;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;(1R,3R,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid is sourced from PubChem (CID 158337823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).