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

C22H34N2O3Si — CID 15671515

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

benzyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-cyanopropyl)pyrrolidine-1-carboxylate (PubChem CID 15671515) has the molecular formula C22H34N2O3Si and a molecular weight of 402.61 g/mol. Its IUPAC name is benzyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-cyanopropyl)pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-cyanopropyl)pyrrolidine-1-carboxylate
• PubChem CID: 15671515
• Molecular Formula: C22H34N2O3Si
• Molecular Weight: 402.61 g/mol
• Exact Mass: 402.23
• IUPAC Name: benzyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-cyanopropyl)pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H](CCCC#N)N(C(=O)OCc2ccccc2)C1
• InChI: InChI=1S/C22H34N2O3Si/c1-22(2,3)28(4,5)27-20-15-19(13-9-10-14-23)24(16-20)21(25)26-17-18-11-7-6-8-12-18/h6-8,11-12,19-20H,9-10,13,15-17H2,1-5H3/t19-,20-/m1/s1
• InChIKey: FUXDZKHADHMFMZ-WOJBJXKFSA-N
• XLogP: 5.48
• TPSA: 62.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.61
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of benzyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-cyanopropyl)pyrrolidine-1-carboxylate (CID 15671515) is benzyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-cyanopropyl)pyrrolidine-1-carboxylate.

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

The canonical SMILES for benzyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-cyanopropyl)pyrrolidine-1-carboxylate is CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H](CCCC#N)N(C(=O)OCc2ccccc2)C1.

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

The InChIKey is FUXDZKHADHMFMZ-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H34N2O3Si/c1-22(2,3)28(4,5)27-20-15-19(13-9-10-14-23)24(16-20)21(25)26-17-18-11-7-6-8-12-18/h6-8,11-12,19-20H,9-10,13,15-17H2,1-5H3/t19-,20-/m1/s1.

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

benzyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-cyanopropyl)pyrrolidine-1-carboxylate has a molecular weight of 402.61 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-cyanopropyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 15671515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).