sodium tris[[(2S)-1-(2-methylpropoxycarbonyl)pyrrolidine-2-carbonyl]oxy]boranuide

C30H49BN3NaO12 — CID 131719405

About sodium tris[[(2S)-1-(2-methylpropoxycarbonyl)pyrrolidine-2-carbonyl]oxy]boranuide

sodium tris[[(2S)-1-(2-methylpropoxycarbonyl)pyrrolidine-2-carbonyl]oxy]boranuide (PubChem CID 131719405) has the molecular formula C30H49BN3NaO12 and a molecular weight of 677.53 g/mol. Its IUPAC name is sodium tris[[(2S)-1-(2-methylpropoxycarbonyl)pyrrolidine-2-carbonyl]oxy]boranuide.

Molecular Properties

• Compound Name: sodium tris[[(2S)-1-(2-methylpropoxycarbonyl)pyrrolidine-2-carbonyl]oxy]boranuide
• PubChem CID: 131719405
• Molecular Formula: C30H49BN3NaO12
• Molecular Weight: 677.53 g/mol
• Exact Mass: 677.33
• IUPAC Name: sodium tris[[(2S)-1-(2-methylpropoxycarbonyl)pyrrolidine-2-carbonyl]oxy]boranuide
• SMILES: CC(C)COC(=O)N1CCC[C@H]1C(=O)O[BH-](OC(=O)[C@@H]1CCCN1C(=O)OCC(C)C)OC(=O)[C@@H]1CCCN1C(=O)OCC(C)C.[Na+]
• InChI: InChI=1S/C30H49BN3O12.Na/c1-19(2)16-41-28(38)32-13-7-10-22(32)25(35)44-31(45-26(36)23-11-8-14-33(23)29(39)42-17-20(3)4)46-27(37)24-12-9-15-34(24)30(40)43-18-21(5)6;/h19-24,31H,7-18H2,1-6H3;/q-1;+1/t22-,23-,24-;/m0./s1
• InChIKey: KHPJWJFNVZUTLW-NYTZCTPBSA-N
• XLogP: 0.11
• TPSA: 167.52 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.53
LogP ≤ 5	0.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium tris[[(2S)-1-(2-methylpropoxycarbonyl)pyrrolidine-2-carbonyl]oxy]boranuide?

The IUPAC name of sodium tris[[(2S)-1-(2-methylpropoxycarbonyl)pyrrolidine-2-carbonyl]oxy]boranuide (CID 131719405) is sodium tris[[(2S)-1-(2-methylpropoxycarbonyl)pyrrolidine-2-carbonyl]oxy]boranuide.

What is the SMILES notation for sodium tris[[(2S)-1-(2-methylpropoxycarbonyl)pyrrolidine-2-carbonyl]oxy]boranuide?

The canonical SMILES for sodium tris[[(2S)-1-(2-methylpropoxycarbonyl)pyrrolidine-2-carbonyl]oxy]boranuide is CC(C)COC(=O)N1CCC[C@H]1C(=O)O[BH-](OC(=O)[C@@H]1CCCN1C(=O)OCC(C)C)OC(=O)[C@@H]1CCCN1C(=O)OCC(C)C.[Na+].

What is the InChIKey of sodium tris[[(2S)-1-(2-methylpropoxycarbonyl)pyrrolidine-2-carbonyl]oxy]boranuide?

The InChIKey is KHPJWJFNVZUTLW-NYTZCTPBSA-N. The full InChI is InChI=1S/C30H49BN3O12.Na/c1-19(2)16-41-28(38)32-13-7-10-22(32)25(35)44-31(45-26(36)23-11-8-14-33(23)29(39)42-17-20(3)4)46-27(37)24-12-9-15-34(24)30(40)43-18-21(5)6;/h19-24,31H,7-18H2,1-6H3;/q-1;+1/t22-,23-,24-;/m0./s1.

What are the key properties of sodium tris[[(2S)-1-(2-methylpropoxycarbonyl)pyrrolidine-2-carbonyl]oxy]boranuide?

sodium tris[[(2S)-1-(2-methylpropoxycarbonyl)pyrrolidine-2-carbonyl]oxy]boranuide has a molecular weight of 677.53 g/mol, XLogP of 0.11, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium tris[[(2S)-1-(2-methylpropoxycarbonyl)pyrrolidine-2-carbonyl]oxy]boranuide is sourced from PubChem (CID 131719405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).