sodium;benzyl (3R,4R)-3-amino-4-hydroxypyrrolidine-1-carboxylate;bis(benzyl (3R,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate);tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;molecular hydrogen;oxido formate

C57H85N6NaO21 — CID 157321148

About sodium;benzyl (3R,4R)-3-amino-4-hydroxypyrrolidine-1-carboxylate;bis(benzyl (3R,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate);tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;molecular hydrogen;oxido formate

sodium;benzyl (3R,4R)-3-amino-4-hydroxypyrrolidine-1-carboxylate;bis(benzyl (3R,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate);tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;molecular hydrogen;oxido formate (PubChem CID 157321148) has the molecular formula C57H85N6NaO21 and a molecular weight of 1213.32 g/mol. Its IUPAC name is sodium;benzyl (3R,4R)-3-amino-4-hydroxypyrrolidine-1-carboxylate;bis(benzyl (3R,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate);tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;molecular hydrogen;oxido formate.

Molecular Properties

• Compound Name: sodium;benzyl (3R,4R)-3-amino-4-hydroxypyrrolidine-1-carboxylate;bis(benzyl (3R,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate);tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;molecular hydrogen;oxido formate
• PubChem CID: 157321148
• Molecular Formula: C57H85N6NaO21
• Molecular Weight: 1213.32 g/mol
• Exact Mass: 1212.57
• IUPAC Name: sodium;benzyl (3R,4R)-3-amino-4-hydroxypyrrolidine-1-carboxylate;bis(benzyl (3R,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate);tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;molecular hydrogen;oxido formate
• SMILES: CC(C)(C)OC(=O)N[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H]1O.CC(C)(C)OC(=O)N[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H]1O.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.N[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H]1O.O=CO[O-].[H][H].[Na+]
• InChI: InChI=1S/2C17H24N2O5.C12H16N2O3.C10H18O5.CH2O3.Na.H2/c2*1-17(2,3)24-15(21)18-13-9-19(10-14(13)20)16(22)23-11-12-7-5-4-6-8-12;13-10-6-14(7-11(10)15)12(16)17-8-9-4-2-1-3-5-9;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;2-1-4-3;;/h2*4-8,13-14,20H,9-11H2,1-3H3,(H,18,21);1-5,10-11,15H,6-8,13H2;1-6H3;1,3H;;1H/q;;;;;+1;/p-1/t2*13-,14-;10-,11-;;;;/m111..../s1
• InChIKey: BEEIXSHORVNJON-XCWVTVTGSA-M
• XLogP: 2.67
• TPSA: 363.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 9
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1213.32
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;benzyl (3R,4R)-3-amino-4-hydroxypyrrolidine-1-carboxylate;bis(benzyl (3R,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate);tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;molecular hydrogen;oxido formate?

The IUPAC name of sodium;benzyl (3R,4R)-3-amino-4-hydroxypyrrolidine-1-carboxylate;bis(benzyl (3R,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate);tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;molecular hydrogen;oxido formate (CID 157321148) is sodium;benzyl (3R,4R)-3-amino-4-hydroxypyrrolidine-1-carboxylate;bis(benzyl (3R,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate);tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;molecular hydrogen;oxido formate.

What is the SMILES notation for sodium;benzyl (3R,4R)-3-amino-4-hydroxypyrrolidine-1-carboxylate;bis(benzyl (3R,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate);tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;molecular hydrogen;oxido formate?

The canonical SMILES for sodium;benzyl (3R,4R)-3-amino-4-hydroxypyrrolidine-1-carboxylate;bis(benzyl (3R,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate);tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;molecular hydrogen;oxido formate is CC(C)(C)OC(=O)N[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H]1O.CC(C)(C)OC(=O)N[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H]1O.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.N[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H]1O.O=CO[O-].[H][H].[Na+].

What is the InChIKey of sodium;benzyl (3R,4R)-3-amino-4-hydroxypyrrolidine-1-carboxylate;bis(benzyl (3R,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate);tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;molecular hydrogen;oxido formate?

The InChIKey is BEEIXSHORVNJON-XCWVTVTGSA-M. The full InChI is InChI=1S/2C17H24N2O5.C12H16N2O3.C10H18O5.CH2O3.Na.H2/c2*1-17(2,3)24-15(21)18-13-9-19(10-14(13)20)16(22)23-11-12-7-5-4-6-8-12;13-10-6-14(7-11(10)15)12(16)17-8-9-4-2-1-3-5-9;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;2-1-4-3;;/h2*4-8,13-14,20H,9-11H2,1-3H3,(H,18,21);1-5,10-11,15H,6-8,13H2;1-6H3;1,3H;;1H/q;;;;;+1;/p-1/t2*13-,14-;10-,11-;;;;/m111..../s1.

What are the key properties of sodium;benzyl (3R,4R)-3-amino-4-hydroxypyrrolidine-1-carboxylate;bis(benzyl (3R,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate);tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;molecular hydrogen;oxido formate?

sodium;benzyl (3R,4R)-3-amino-4-hydroxypyrrolidine-1-carboxylate;bis(benzyl (3R,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate);tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;molecular hydrogen;oxido formate has a molecular weight of 1213.32 g/mol, XLogP of 2.67, 9 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;benzyl (3R,4R)-3-amino-4-hydroxypyrrolidine-1-carboxylate;bis(benzyl (3R,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate);tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;molecular hydrogen;oxido formate is sourced from PubChem (CID 157321148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).