1-O-tert-butyl 2-O-methyl (2S)-4-methylidenepyrrolidine-1,2-dicarboxylate;(2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methyl (2S)-4-methylidenepyrrolidin-1-ium-2-carboxylate;molecular iodine;chloride;triiodide;hydroiodide

C30H49ClI6N3O10- — CID 159524131

About 1-O-tert-butyl 2-O-methyl (2S)-4-methylidenepyrrolidine-1,2-dicarboxylate;(2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methyl (2S)-4-methylidenepyrrolidin-1-ium-2-carboxylate;molecular iodine;chloride;triiodide;hydroiodide

1-O-tert-butyl 2-O-methyl (2S)-4-methylidenepyrrolidine-1,2-dicarboxylate;(2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methyl (2S)-4-methylidenepyrrolidin-1-ium-2-carboxylate;molecular iodine;chloride;triiodide;hydroiodide (PubChem CID 159524131) has the molecular formula C30H49ClI6N3O10- and a molecular weight of 1408.61 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S)-4-methylidenepyrrolidine-1,2-dicarboxylate;(2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methyl (2S)-4-methylidenepyrrolidin-1-ium-2-carboxylate;molecular iodine;chloride;triiodide;hydroiodide.

Molecular Properties

• Compound Name: 1-O-tert-butyl 2-O-methyl (2S)-4-methylidenepyrrolidine-1,2-dicarboxylate;(2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methyl (2S)-4-methylidenepyrrolidin-1-ium-2-carboxylate;molecular iodine;chloride;triiodide;hydroiodide
• PubChem CID: 159524131
• Molecular Formula: C30H49ClI6N3O10-
• Molecular Weight: 1408.61 g/mol
• Exact Mass: 1407.74
• IUPAC Name: 1-O-tert-butyl 2-O-methyl (2S)-4-methylidenepyrrolidine-1,2-dicarboxylate;(2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methyl (2S)-4-methylidenepyrrolidin-1-ium-2-carboxylate;molecular iodine;chloride;triiodide;hydroiodide
• SMILES: C=C1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1.C=C1C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1.C=C1C[NH2+][C@H](C(=O)OC)C1.I.II.I[I-]I.[Cl-]
• InChI: InChI=1S/C12H19NO4.C11H17NO4.C7H11NO2.ClH.I3.I2.HI/c1-8-6-9(10(14)16-5)13(7-8)11(15)17-12(2,3)4;1-7-5-8(9(13)14)12(6-7)10(15)16-11(2,3)4;1-5-3-6(8-4-5)7(9)10-2;;1-3-2;1-2;/h9H,1,6-7H2,2-5H3;8H,1,5-6H2,2-4H3,(H,13,14);6,8H,1,3-4H2,2H3;1H;;;1H/q;;;;-1;;/t9-;8-;6-;;;;/m000..../s1
• InChIKey: ATDTUXHQNNWGAD-UFSNGUSTSA-N
• XLogP: 0.58
• TPSA: 165.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	1408.61
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-4-methylidenepyrrolidine-1,2-dicarboxylate;(2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methyl (2S)-4-methylidenepyrrolidin-1-ium-2-carboxylate;molecular iodine;chloride;triiodide;hydroiodide?

The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-4-methylidenepyrrolidine-1,2-dicarboxylate;(2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methyl (2S)-4-methylidenepyrrolidin-1-ium-2-carboxylate;molecular iodine;chloride;triiodide;hydroiodide (CID 159524131) is 1-O-tert-butyl 2-O-methyl (2S)-4-methylidenepyrrolidine-1,2-dicarboxylate;(2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methyl (2S)-4-methylidenepyrrolidin-1-ium-2-carboxylate;molecular iodine;chloride;triiodide;hydroiodide.

What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S)-4-methylidenepyrrolidine-1,2-dicarboxylate;(2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methyl (2S)-4-methylidenepyrrolidin-1-ium-2-carboxylate;molecular iodine;chloride;triiodide;hydroiodide?

The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S)-4-methylidenepyrrolidine-1,2-dicarboxylate;(2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methyl (2S)-4-methylidenepyrrolidin-1-ium-2-carboxylate;molecular iodine;chloride;triiodide;hydroiodide is C=C1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1.C=C1C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1.C=C1C[NH2+][C@H](C(=O)OC)C1.I.II.I[I-]I.[Cl-].

What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S)-4-methylidenepyrrolidine-1,2-dicarboxylate;(2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methyl (2S)-4-methylidenepyrrolidin-1-ium-2-carboxylate;molecular iodine;chloride;triiodide;hydroiodide?

The InChIKey is ATDTUXHQNNWGAD-UFSNGUSTSA-N. The full InChI is InChI=1S/C12H19NO4.C11H17NO4.C7H11NO2.ClH.I3.I2.HI/c1-8-6-9(10(14)16-5)13(7-8)11(15)17-12(2,3)4;1-7-5-8(9(13)14)12(6-7)10(15)16-11(2,3)4;1-5-3-6(8-4-5)7(9)10-2;;1-3-2;1-2;/h9H,1,6-7H2,2-5H3;8H,1,5-6H2,2-4H3,(H,13,14);6,8H,1,3-4H2,2H3;1H;;;1H/q;;;;-1;;/t9-;8-;6-;;;;/m000..../s1.

What are the key properties of 1-O-tert-butyl 2-O-methyl (2S)-4-methylidenepyrrolidine-1,2-dicarboxylate;(2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methyl (2S)-4-methylidenepyrrolidin-1-ium-2-carboxylate;molecular iodine;chloride;triiodide;hydroiodide?

1-O-tert-butyl 2-O-methyl (2S)-4-methylidenepyrrolidine-1,2-dicarboxylate;(2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methyl (2S)-4-methylidenepyrrolidin-1-ium-2-carboxylate;molecular iodine;chloride;triiodide;hydroiodide has a molecular weight of 1408.61 g/mol, XLogP of 0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 2-O-methyl (2S)-4-methylidenepyrrolidine-1,2-dicarboxylate;(2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methyl (2S)-4-methylidenepyrrolidin-1-ium-2-carboxylate;molecular iodine;chloride;triiodide;hydroiodide is sourced from PubChem (CID 159524131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).