benzyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[5-(3-fluorophenyl)-4-methylbenzimidazol-1-yl]-2-oxopropyl]piperidine-1-carboxylate

C36H44FN3O4Si — CID 141499612

About benzyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[5-(3-fluorophenyl)-4-methylbenzimidazol-1-yl]-2-oxopropyl]piperidine-1-carboxylate

benzyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[5-(3-fluorophenyl)-4-methylbenzimidazol-1-yl]-2-oxopropyl]piperidine-1-carboxylate (PubChem CID 141499612) has the molecular formula C36H44FN3O4Si and a molecular weight of 629.85 g/mol. Its IUPAC name is benzyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[5-(3-fluorophenyl)-4-methylbenzimidazol-1-yl]-2-oxopropyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[5-(3-fluorophenyl)-4-methylbenzimidazol-1-yl]-2-oxopropyl]piperidine-1-carboxylate
• PubChem CID: 141499612
• Molecular Formula: C36H44FN3O4Si
• Molecular Weight: 629.85 g/mol
• Exact Mass: 629.31
• IUPAC Name: benzyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[5-(3-fluorophenyl)-4-methylbenzimidazol-1-yl]-2-oxopropyl]piperidine-1-carboxylate
• SMILES: Cc1c(-c2cccc(F)c2)ccc2c1ncn2CC(=O)C[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CCCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C36H44FN3O4Si/c1-25-30(27-14-10-15-28(37)20-27)17-18-31-34(25)38-24-39(31)22-29(41)21-32-33(44-45(5,6)36(2,3)4)16-11-19-40(32)35(42)43-23-26-12-8-7-9-13-26/h7-10,12-15,17-18,20,24,32-33H,11,16,19,21-23H2,1-6H3/t32-,33+/m1/s1
• InChIKey: KQPJMNOUEWHMKI-SAIUNTKASA-N
• XLogP: 8.30
• TPSA: 73.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.85
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[5-(3-fluorophenyl)-4-methylbenzimidazol-1-yl]-2-oxopropyl]piperidine-1-carboxylate?

The IUPAC name of benzyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[5-(3-fluorophenyl)-4-methylbenzimidazol-1-yl]-2-oxopropyl]piperidine-1-carboxylate (CID 141499612) is benzyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[5-(3-fluorophenyl)-4-methylbenzimidazol-1-yl]-2-oxopropyl]piperidine-1-carboxylate.

What is the SMILES notation for benzyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[5-(3-fluorophenyl)-4-methylbenzimidazol-1-yl]-2-oxopropyl]piperidine-1-carboxylate?

The canonical SMILES for benzyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[5-(3-fluorophenyl)-4-methylbenzimidazol-1-yl]-2-oxopropyl]piperidine-1-carboxylate is Cc1c(-c2cccc(F)c2)ccc2c1ncn2CC(=O)C[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CCCN1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[5-(3-fluorophenyl)-4-methylbenzimidazol-1-yl]-2-oxopropyl]piperidine-1-carboxylate?

The InChIKey is KQPJMNOUEWHMKI-SAIUNTKASA-N. The full InChI is InChI=1S/C36H44FN3O4Si/c1-25-30(27-14-10-15-28(37)20-27)17-18-31-34(25)38-24-39(31)22-29(41)21-32-33(44-45(5,6)36(2,3)4)16-11-19-40(32)35(42)43-23-26-12-8-7-9-13-26/h7-10,12-15,17-18,20,24,32-33H,11,16,19,21-23H2,1-6H3/t32-,33+/m1/s1.

What are the key properties of benzyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[5-(3-fluorophenyl)-4-methylbenzimidazol-1-yl]-2-oxopropyl]piperidine-1-carboxylate?

benzyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[5-(3-fluorophenyl)-4-methylbenzimidazol-1-yl]-2-oxopropyl]piperidine-1-carboxylate has a molecular weight of 629.85 g/mol, XLogP of 8.30, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[5-(3-fluorophenyl)-4-methylbenzimidazol-1-yl]-2-oxopropyl]piperidine-1-carboxylate is sourced from PubChem (CID 141499612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).