tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2R)-2-hydroxy-3-nitropropyl]pyrrolidine-1-carboxylate

C18H36N2O6Si — CID 10573304

About tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2R)-2-hydroxy-3-nitropropyl]pyrrolidine-1-carboxylate

tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2R)-2-hydroxy-3-nitropropyl]pyrrolidine-1-carboxylate (PubChem CID 10573304) has the molecular formula C18H36N2O6Si and a molecular weight of 404.58 g/mol. Its IUPAC name is tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2R)-2-hydroxy-3-nitropropyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2R)-2-hydroxy-3-nitropropyl]pyrrolidine-1-carboxylate
• PubChem CID: 10573304
• Molecular Formula: C18H36N2O6Si
• Molecular Weight: 404.58 g/mol
• Exact Mass: 404.23
• IUPAC Name: tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2R)-2-hydroxy-3-nitropropyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@@H](O)C[N+](=O)[O-]
• InChI: InChI=1S/C18H36N2O6Si/c1-17(2,3)25-16(22)19-12-15(26-27(7,8)18(4,5)6)10-13(19)9-14(21)11-20(23)24/h13-15,21H,9-12H2,1-8H3/t13-,14-,15-/m1/s1
• InChIKey: GUJXDBFSNSXWPC-RBSFLKMASA-N
• XLogP: 3.41
• TPSA: 102.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.58
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2R)-2-hydroxy-3-nitropropyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2R)-2-hydroxy-3-nitropropyl]pyrrolidine-1-carboxylate (CID 10573304) is tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2R)-2-hydroxy-3-nitropropyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2R)-2-hydroxy-3-nitropropyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2R)-2-hydroxy-3-nitropropyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@@H](O)C[N+](=O)[O-].

What is the InChIKey of tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2R)-2-hydroxy-3-nitropropyl]pyrrolidine-1-carboxylate?

The InChIKey is GUJXDBFSNSXWPC-RBSFLKMASA-N. The full InChI is InChI=1S/C18H36N2O6Si/c1-17(2,3)25-16(22)19-12-15(26-27(7,8)18(4,5)6)10-13(19)9-14(21)11-20(23)24/h13-15,21H,9-12H2,1-8H3/t13-,14-,15-/m1/s1.

What are the key properties of tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2R)-2-hydroxy-3-nitropropyl]pyrrolidine-1-carboxylate?

tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2R)-2-hydroxy-3-nitropropyl]pyrrolidine-1-carboxylate has a molecular weight of 404.58 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2R)-2-hydroxy-3-nitropropyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 10573304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).