zinc;chloro(iodo)methane;ditert-butyl (1R,3R,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;ditert-butyl (2R)-2,3-dihydropyrrole-1,2-dicarboxylate;ditert-butyl (2R)-5-oxopyrrolidine-1,2-dicarboxylate;ethane;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid

C59H100ClIN4O17Zn — CID 158314011

About zinc;chloro(iodo)methane;ditert-butyl (1R,3R,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;ditert-butyl (2R)-2,3-dihydropyrrole-1,2-dicarboxylate;ditert-butyl (2R)-5-oxopyrrolidine-1,2-dicarboxylate;ethane;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid

zinc;chloro(iodo)methane;ditert-butyl (1R,3R,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;ditert-butyl (2R)-2,3-dihydropyrrole-1,2-dicarboxylate;ditert-butyl (2R)-5-oxopyrrolidine-1,2-dicarboxylate;ethane;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid (PubChem CID 158314011) has the molecular formula C59H100ClIN4O17Zn and a molecular weight of 1365.21 g/mol. Its IUPAC name is zinc;chloro(iodo)methane;ditert-butyl (1R,3R,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;ditert-butyl (2R)-2,3-dihydropyrrole-1,2-dicarboxylate;ditert-butyl (2R)-5-oxopyrrolidine-1,2-dicarboxylate;ethane;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid.

Molecular Properties

• Compound Name: zinc;chloro(iodo)methane;ditert-butyl (1R,3R,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;ditert-butyl (2R)-2,3-dihydropyrrole-1,2-dicarboxylate;ditert-butyl (2R)-5-oxopyrrolidine-1,2-dicarboxylate;ethane;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
• PubChem CID: 158314011
• Molecular Formula: C59H100ClIN4O17Zn
• Molecular Weight: 1365.21 g/mol
• Exact Mass: 1362.51
• IUPAC Name: zinc;chloro(iodo)methane;ditert-butyl (1R,3R,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;ditert-butyl (2R)-2,3-dihydropyrrole-1,2-dicarboxylate;ditert-butyl (2R)-5-oxopyrrolidine-1,2-dicarboxylate;ethane;(1R,3S,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]2C[C@@H]2C[C@H]1C(=O)O.CC(C)(C)OC(=O)[C@H]1CC=CN1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)[C@H]1CCC(=O)N1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)[C@H]1C[C@H]2C[C@H]2N1C(=O)OC(C)(C)C.ClCI.[CH2-]C.[CH2-]C.[Zn+2]
• InChI: InChI=1S/C15H25NO4.C14H23NO5.C14H23NO4.C11H17NO4.2C2H5.CH2ClI.Zn/c1-14(2,3)19-12(17)11-8-9-7-10(9)16(11)13(18)20-15(4,5)6;1-13(2,3)19-11(17)9-7-8-10(16)15(9)12(18)20-14(4,5)6;1-13(2,3)18-11(16)10-8-7-9-15(10)12(17)19-14(4,5)6;1-11(2,3)16-10(15)12-7-4-6(7)5-8(12)9(13)14;2*1-2;2-1-3;/h9-11H,7-8H2,1-6H3;9H,7-8H2,1-6H3;7,9-10H,8H2,1-6H3;6-8H,4-5H2,1-3H3,(H,13,14);2*1H2,2H3;1H2;/q;;;;2*-1;;+2/t9-,10-,11-;9-;10-;6-,7-,8+;;;;/m1111..../s1
• InChIKey: GOALNHSBKOWELX-ZZIDIFCWSA-N
• XLogP: 12.60
• TPSA: 251.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 4
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1365.21
LogP ≤ 5	12.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of zinc;chloro(iodo)methane;ditert-butyl (1R,3R,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;ditert-butyl (2R)-2,3-dihydropyrrole-1,2-dicarboxylate;ditert-butyl (2R)-5-oxopyrrolidine-1,2-dicarboxylate;ethane;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?

The IUPAC name of zinc;chloro(iodo)methane;ditert-butyl (1R,3R,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;ditert-butyl (2R)-2,3-dihydropyrrole-1,2-dicarboxylate;ditert-butyl (2R)-5-oxopyrrolidine-1,2-dicarboxylate;ethane;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid (CID 158314011) is zinc;chloro(iodo)methane;ditert-butyl (1R,3R,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;ditert-butyl (2R)-2,3-dihydropyrrole-1,2-dicarboxylate;ditert-butyl (2R)-5-oxopyrrolidine-1,2-dicarboxylate;ethane;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid.

What is the SMILES notation for zinc;chloro(iodo)methane;ditert-butyl (1R,3R,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;ditert-butyl (2R)-2,3-dihydropyrrole-1,2-dicarboxylate;ditert-butyl (2R)-5-oxopyrrolidine-1,2-dicarboxylate;ethane;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?

The canonical SMILES for zinc;chloro(iodo)methane;ditert-butyl (1R,3R,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;ditert-butyl (2R)-2,3-dihydropyrrole-1,2-dicarboxylate;ditert-butyl (2R)-5-oxopyrrolidine-1,2-dicarboxylate;ethane;(1R,3S,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]2C[C@@H]2C[C@H]1C(=O)O.CC(C)(C)OC(=O)[C@H]1CC=CN1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)[C@H]1CCC(=O)N1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)[C@H]1C[C@H]2C[C@H]2N1C(=O)OC(C)(C)C.ClCI.[CH2-]C.[CH2-]C.[Zn+2].

What is the InChIKey of zinc;chloro(iodo)methane;ditert-butyl (1R,3R,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;ditert-butyl (2R)-2,3-dihydropyrrole-1,2-dicarboxylate;ditert-butyl (2R)-5-oxopyrrolidine-1,2-dicarboxylate;ethane;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?

The InChIKey is GOALNHSBKOWELX-ZZIDIFCWSA-N. The full InChI is InChI=1S/C15H25NO4.C14H23NO5.C14H23NO4.C11H17NO4.2C2H5.CH2ClI.Zn/c1-14(2,3)19-12(17)11-8-9-7-10(9)16(11)13(18)20-15(4,5)6;1-13(2,3)19-11(17)9-7-8-10(16)15(9)12(18)20-14(4,5)6;1-13(2,3)18-11(16)10-8-7-9-15(10)12(17)19-14(4,5)6;1-11(2,3)16-10(15)12-7-4-6(7)5-8(12)9(13)14;2*1-2;2-1-3;/h9-11H,7-8H2,1-6H3;9H,7-8H2,1-6H3;7,9-10H,8H2,1-6H3;6-8H,4-5H2,1-3H3,(H,13,14);2*1H2,2H3;1H2;/q;;;;2*-1;;+2/t9-,10-,11-;9-;10-;6-,7-,8+;;;;/m1111..../s1.

What are the key properties of zinc;chloro(iodo)methane;ditert-butyl (1R,3R,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;ditert-butyl (2R)-2,3-dihydropyrrole-1,2-dicarboxylate;ditert-butyl (2R)-5-oxopyrrolidine-1,2-dicarboxylate;ethane;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?

zinc;chloro(iodo)methane;ditert-butyl (1R,3R,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;ditert-butyl (2R)-2,3-dihydropyrrole-1,2-dicarboxylate;ditert-butyl (2R)-5-oxopyrrolidine-1,2-dicarboxylate;ethane;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid has a molecular weight of 1365.21 g/mol, XLogP of 12.60, 4 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for zinc;chloro(iodo)methane;ditert-butyl (1R,3R,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;ditert-butyl (2R)-2,3-dihydropyrrole-1,2-dicarboxylate;ditert-butyl (2R)-5-oxopyrrolidine-1,2-dicarboxylate;ethane;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid is sourced from PubChem (CID 158314011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).