sodium;1-O-benzyl 2-O-methyl (2S,4S)-4-(2-chloroacetyl)oxypyrrolidine-1,2-dicarboxylate;1-O-benzyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-benzyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;(2S,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;hydroxide

C57H68ClN4NaO22 — CID 159512845

About sodium;1-O-benzyl 2-O-methyl (2S,4S)-4-(2-chloroacetyl)oxypyrrolidine-1,2-dicarboxylate;1-O-benzyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-benzyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;(2S,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;hydroxide

sodium;1-O-benzyl 2-O-methyl (2S,4S)-4-(2-chloroacetyl)oxypyrrolidine-1,2-dicarboxylate;1-O-benzyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-benzyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;(2S,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;hydroxide (PubChem CID 159512845) has the molecular formula C57H68ClN4NaO22 and a molecular weight of 1219.62 g/mol. Its IUPAC name is sodium;1-O-benzyl 2-O-methyl (2S,4S)-4-(2-chloroacetyl)oxypyrrolidine-1,2-dicarboxylate;1-O-benzyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-benzyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;(2S,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;hydroxide.

Molecular Properties

• Compound Name: sodium;1-O-benzyl 2-O-methyl (2S,4S)-4-(2-chloroacetyl)oxypyrrolidine-1,2-dicarboxylate;1-O-benzyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-benzyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;(2S,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;hydroxide
• PubChem CID: 159512845
• Molecular Formula: C57H68ClN4NaO22
• Molecular Weight: 1219.62 g/mol
• Exact Mass: 1218.39
• IUPAC Name: sodium;1-O-benzyl 2-O-methyl (2S,4S)-4-(2-chloroacetyl)oxypyrrolidine-1,2-dicarboxylate;1-O-benzyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-benzyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;(2S,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;hydroxide
• SMILES: COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1.COC(=O)[C@@H]1C[C@H](O)CN1C(=O)OCc1ccccc1.COC(=O)[C@@H]1C[C@H](OC(=O)CCl)CN1C(=O)OCc1ccccc1.O=C(O)[C@@H]1C[C@H](O)CN1C(=O)OCc1ccccc1.[Na+].[OH-]
• InChI: InChI=1S/C16H18ClNO6.2C14H17NO5.C13H15NO5.Na.H2O/c1-22-15(20)13-7-12(24-14(19)8-17)9-18(13)16(21)23-10-11-5-3-2-4-6-11;2*1-19-13(17)12-7-11(16)8-15(12)14(18)20-9-10-5-3-2-4-6-10;15-10-6-11(12(16)17)14(7-10)13(18)19-8-9-4-2-1-3-5-9;;/h2-6,12-13H,7-10H2,1H3;2*2-6,11-12,16H,7-9H2,1H3;1-5,10-11,15H,6-8H2,(H,16,17);;1H2/q;;;;+1;/p-1/t12-,13-;11-,12+;11-,12-;10-,11-;;/m0100../s1
• InChIKey: MAUYIYHLAKAFHY-JMENVPLFSA-M
• XLogP: 1.25
• TPSA: 351.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1219.62
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;1-O-benzyl 2-O-methyl (2S,4S)-4-(2-chloroacetyl)oxypyrrolidine-1,2-dicarboxylate;1-O-benzyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-benzyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;(2S,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;hydroxide?

The IUPAC name of sodium;1-O-benzyl 2-O-methyl (2S,4S)-4-(2-chloroacetyl)oxypyrrolidine-1,2-dicarboxylate;1-O-benzyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-benzyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;(2S,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;hydroxide (CID 159512845) is sodium;1-O-benzyl 2-O-methyl (2S,4S)-4-(2-chloroacetyl)oxypyrrolidine-1,2-dicarboxylate;1-O-benzyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-benzyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;(2S,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;hydroxide.

What is the SMILES notation for sodium;1-O-benzyl 2-O-methyl (2S,4S)-4-(2-chloroacetyl)oxypyrrolidine-1,2-dicarboxylate;1-O-benzyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-benzyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;(2S,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;hydroxide?

The canonical SMILES for sodium;1-O-benzyl 2-O-methyl (2S,4S)-4-(2-chloroacetyl)oxypyrrolidine-1,2-dicarboxylate;1-O-benzyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-benzyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;(2S,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;hydroxide is COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1.COC(=O)[C@@H]1C[C@H](O)CN1C(=O)OCc1ccccc1.COC(=O)[C@@H]1C[C@H](OC(=O)CCl)CN1C(=O)OCc1ccccc1.O=C(O)[C@@H]1C[C@H](O)CN1C(=O)OCc1ccccc1.[Na+].[OH-].

What is the InChIKey of sodium;1-O-benzyl 2-O-methyl (2S,4S)-4-(2-chloroacetyl)oxypyrrolidine-1,2-dicarboxylate;1-O-benzyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-benzyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;(2S,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;hydroxide?

The InChIKey is MAUYIYHLAKAFHY-JMENVPLFSA-M. The full InChI is InChI=1S/C16H18ClNO6.2C14H17NO5.C13H15NO5.Na.H2O/c1-22-15(20)13-7-12(24-14(19)8-17)9-18(13)16(21)23-10-11-5-3-2-4-6-11;2*1-19-13(17)12-7-11(16)8-15(12)14(18)20-9-10-5-3-2-4-6-10;15-10-6-11(12(16)17)14(7-10)13(18)19-8-9-4-2-1-3-5-9;;/h2-6,12-13H,7-10H2,1H3;2*2-6,11-12,16H,7-9H2,1H3;1-5,10-11,15H,6-8H2,(H,16,17);;1H2/q;;;;+1;/p-1/t12-,13-;11-,12+;11-,12-;10-,11-;;/m0100../s1.

What are the key properties of sodium;1-O-benzyl 2-O-methyl (2S,4S)-4-(2-chloroacetyl)oxypyrrolidine-1,2-dicarboxylate;1-O-benzyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-benzyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;(2S,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;hydroxide?

sodium;1-O-benzyl 2-O-methyl (2S,4S)-4-(2-chloroacetyl)oxypyrrolidine-1,2-dicarboxylate;1-O-benzyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-benzyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;(2S,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;hydroxide has a molecular weight of 1219.62 g/mol, XLogP of 1.25, 14 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;1-O-benzyl 2-O-methyl (2S,4S)-4-(2-chloroacetyl)oxypyrrolidine-1,2-dicarboxylate;1-O-benzyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-benzyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;(2S,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;hydroxide is sourced from PubChem (CID 159512845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).