benzyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylate;3-O-benzyl 2-O-tert-butyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;benzyl (1R,3S,5R)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate;bromomethylbenzene;2-(3-carbamoylindazol-1-yl)acetic acid;(1R,3S,5R)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;2,2,2-trifluoroacetaldehyde

C100H110BrF3N14O22 — CID 159034091

About benzyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylate;3-O-benzyl 2-O-tert-butyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;benzyl (1R,3S,5R)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate;bromomethylbenzene;2-(3-carbamoylindazol-1-yl)acetic acid;(1R,3S,5R)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;2,2,2-trifluoroacetaldehyde

benzyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylate;3-O-benzyl 2-O-tert-butyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;benzyl (1R,3S,5R)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate;bromomethylbenzene;2-(3-carbamoylindazol-1-yl)acetic acid;(1R,3S,5R)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;2,2,2-trifluoroacetaldehyde (PubChem CID 159034091) has the molecular formula C100H110BrF3N14O22 and a molecular weight of 1996.95 g/mol. Its IUPAC name is benzyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylate;3-O-benzyl 2-O-tert-butyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;benzyl (1R,3S,5R)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate;bromomethylbenzene;2-(3-carbamoylindazol-1-yl)acetic acid;(1R,3S,5R)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: benzyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylate;3-O-benzyl 2-O-tert-butyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;benzyl (1R,3S,5R)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate;bromomethylbenzene;2-(3-carbamoylindazol-1-yl)acetic acid;(1R,3S,5R)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;2,2,2-trifluoroacetaldehyde
• PubChem CID: 159034091
• Molecular Formula: C100H110BrF3N14O22
• Molecular Weight: 1996.95 g/mol
• Exact Mass: 1994.71
• IUPAC Name: benzyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylate;3-O-benzyl 2-O-tert-butyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;benzyl (1R,3S,5R)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate;bromomethylbenzene;2-(3-carbamoylindazol-1-yl)acetic acid;(1R,3S,5R)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;2,2,2-trifluoroacetaldehyde
• SMILES: BrCc1ccccc1.CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)O.CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)OCc1ccccc1.NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)O)c2ccccc12.NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)OCc2ccccc2)c2ccccc12.NC(=O)c1nn(CC(=O)O)c2ccccc12.O=C(OCc1ccccc1)[C@@H]1C[C@H]2C[C@H]2N1.O=CC(F)(F)F
• InChI: InChI=1S/C23H22N4O4.C18H23NO4.C16H16N4O4.C13H15NO2.C11H17NO4.C10H9N3O3.C7H7Br.C2HF3O/c24-22(29)21-16-8-4-5-9-17(16)26(25-21)12-20(28)27-18-10-15(18)11-19(27)23(30)31-13-14-6-2-1-3-7-14;1-18(2,3)23-17(21)19-14-9-13(14)10-15(19)16(20)22-11-12-7-5-4-6-8-12;17-15(22)14-9-3-1-2-4-10(9)19(18-14)7-13(21)20-11-5-8(11)6-12(20)16(23)24;15-13(12-7-10-6-11(10)14-12)16-8-9-4-2-1-3-5-9;1-11(2,3)16-10(15)12-7-4-6(7)5-8(12)9(13)14;11-10(16)9-6-3-1-2-4-7(6)13(12-9)5-8(14)15;8-6-7-4-2-1-3-5-7;3-2(4,5)1-6/h1-9,15,18-19H,10-13H2,(H2,24,29);4-8,13-15H,9-11H2,1-3H3;1-4,8,11-12H,5-7H2,(H2,17,22)(H,23,24);1-5,10-12,14H,6-8H2;6-8H,4-5H2,1-3H3,(H,13,14);1-4H,5H2,(H2,11,16)(H,14,15);1-5H,6H2;1H/t15-,18-,19+;13-,14-,15+;8-,11-,12+;10-,11-,12+;6-,7-,8+;;;/m11111.../s1
• InChIKey: JVFYHGWYCAOFSC-CGXVQDRESA-N
• XLogP: 11.70
• TPSA: 502.33 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 26
• Rotatable Bonds: 21
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1996.95
LogP ≤ 5	11.70
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylate;3-O-benzyl 2-O-tert-butyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;benzyl (1R,3S,5R)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate;bromomethylbenzene;2-(3-carbamoylindazol-1-yl)acetic acid;(1R,3S,5R)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;2,2,2-trifluoroacetaldehyde?

The IUPAC name of benzyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylate;3-O-benzyl 2-O-tert-butyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;benzyl (1R,3S,5R)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate;bromomethylbenzene;2-(3-carbamoylindazol-1-yl)acetic acid;(1R,3S,5R)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;2,2,2-trifluoroacetaldehyde (CID 159034091) is benzyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylate;3-O-benzyl 2-O-tert-butyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;benzyl (1R,3S,5R)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate;bromomethylbenzene;2-(3-carbamoylindazol-1-yl)acetic acid;(1R,3S,5R)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for benzyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylate;3-O-benzyl 2-O-tert-butyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;benzyl (1R,3S,5R)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate;bromomethylbenzene;2-(3-carbamoylindazol-1-yl)acetic acid;(1R,3S,5R)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for benzyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylate;3-O-benzyl 2-O-tert-butyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;benzyl (1R,3S,5R)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate;bromomethylbenzene;2-(3-carbamoylindazol-1-yl)acetic acid;(1R,3S,5R)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;2,2,2-trifluoroacetaldehyde is BrCc1ccccc1.CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)O.CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)OCc1ccccc1.NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)O)c2ccccc12.NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)OCc2ccccc2)c2ccccc12.NC(=O)c1nn(CC(=O)O)c2ccccc12.O=C(OCc1ccccc1)[C@@H]1C[C@H]2C[C@H]2N1.O=CC(F)(F)F.

What is the InChIKey of benzyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylate;3-O-benzyl 2-O-tert-butyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;benzyl (1R,3S,5R)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate;bromomethylbenzene;2-(3-carbamoylindazol-1-yl)acetic acid;(1R,3S,5R)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;2,2,2-trifluoroacetaldehyde?

The InChIKey is JVFYHGWYCAOFSC-CGXVQDRESA-N. The full InChI is InChI=1S/C23H22N4O4.C18H23NO4.C16H16N4O4.C13H15NO2.C11H17NO4.C10H9N3O3.C7H7Br.C2HF3O/c24-22(29)21-16-8-4-5-9-17(16)26(25-21)12-20(28)27-18-10-15(18)11-19(27)23(30)31-13-14-6-2-1-3-7-14;1-18(2,3)23-17(21)19-14-9-13(14)10-15(19)16(20)22-11-12-7-5-4-6-8-12;17-15(22)14-9-3-1-2-4-10(9)19(18-14)7-13(21)20-11-5-8(11)6-12(20)16(23)24;15-13(12-7-10-6-11(10)14-12)16-8-9-4-2-1-3-5-9;1-11(2,3)16-10(15)12-7-4-6(7)5-8(12)9(13)14;11-10(16)9-6-3-1-2-4-7(6)13(12-9)5-8(14)15;8-6-7-4-2-1-3-5-7;3-2(4,5)1-6/h1-9,15,18-19H,10-13H2,(H2,24,29);4-8,13-15H,9-11H2,1-3H3;1-4,8,11-12H,5-7H2,(H2,17,22)(H,23,24);1-5,10-12,14H,6-8H2;6-8H,4-5H2,1-3H3,(H,13,14);1-4H,5H2,(H2,11,16)(H,14,15);1-5H,6H2;1H/t15-,18-,19+;13-,14-,15+;8-,11-,12+;10-,11-,12+;6-,7-,8+;;;/m11111.../s1.

What are the key properties of benzyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylate;3-O-benzyl 2-O-tert-butyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;benzyl (1R,3S,5R)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate;bromomethylbenzene;2-(3-carbamoylindazol-1-yl)acetic acid;(1R,3S,5R)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;2,2,2-trifluoroacetaldehyde?

benzyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylate;3-O-benzyl 2-O-tert-butyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;benzyl (1R,3S,5R)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate;bromomethylbenzene;2-(3-carbamoylindazol-1-yl)acetic acid;(1R,3S,5R)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;2,2,2-trifluoroacetaldehyde has a molecular weight of 1996.95 g/mol, XLogP of 11.70, 21 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylate;3-O-benzyl 2-O-tert-butyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;benzyl (1R,3S,5R)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate;bromomethylbenzene;2-(3-carbamoylindazol-1-yl)acetic acid;(1R,3S,5R)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159034091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).