tert-butyl (3S,5R)-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(hydroxymethyl)piperidine-1-carboxylate

C29H44FN5O5 — CID 58355139

About tert-butyl (3S,5R)-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(hydroxymethyl)piperidine-1-carboxylate

tert-butyl (3S,5R)-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(hydroxymethyl)piperidine-1-carboxylate (PubChem CID 58355139) has the molecular formula C29H44FN5O5 and a molecular weight of 561.70 g/mol. Its IUPAC name is tert-butyl (3S,5R)-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(hydroxymethyl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S,5R)-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(hydroxymethyl)piperidine-1-carboxylate
• PubChem CID: 58355139
• Molecular Formula: C29H44FN5O5
• Molecular Weight: 561.70 g/mol
• Exact Mass: 561.33
• IUPAC Name: tert-butyl (3S,5R)-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(hydroxymethyl)piperidine-1-carboxylate
• SMILES: COCCCCc1c(C(=O)N(CC(C)C)[C@H]2C[C@@H](CO)CN(C(=O)OC(C)(C)C)C2)nnn1-c1ccccc1F
• InChI: InChI=1S/C29H44FN5O5/c1-20(2)16-34(22-15-21(19-36)17-33(18-22)28(38)40-29(3,4)5)27(37)26-25(13-9-10-14-39-6)35(32-31-26)24-12-8-7-11-23(24)30/h7-8,11-12,20-22,36H,9-10,13-19H2,1-6H3/t21-,22+/m1/s1
• InChIKey: AMRUQTSOWXZMJS-YADHBBJMSA-N
• XLogP: 4.09
• TPSA: 110.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.70
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5R)-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(hydroxymethyl)piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S,5R)-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(hydroxymethyl)piperidine-1-carboxylate (CID 58355139) is tert-butyl (3S,5R)-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(hydroxymethyl)piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S,5R)-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(hydroxymethyl)piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S,5R)-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(hydroxymethyl)piperidine-1-carboxylate is COCCCCc1c(C(=O)N(CC(C)C)[C@H]2C[C@@H](CO)CN(C(=O)OC(C)(C)C)C2)nnn1-c1ccccc1F.

What is the InChIKey of tert-butyl (3S,5R)-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(hydroxymethyl)piperidine-1-carboxylate?

The InChIKey is AMRUQTSOWXZMJS-YADHBBJMSA-N. The full InChI is InChI=1S/C29H44FN5O5/c1-20(2)16-34(22-15-21(19-36)17-33(18-22)28(38)40-29(3,4)5)27(37)26-25(13-9-10-14-39-6)35(32-31-26)24-12-8-7-11-23(24)30/h7-8,11-12,20-22,36H,9-10,13-19H2,1-6H3/t21-,22+/m1/s1.

What are the key properties of tert-butyl (3S,5R)-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(hydroxymethyl)piperidine-1-carboxylate?

tert-butyl (3S,5R)-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(hydroxymethyl)piperidine-1-carboxylate has a molecular weight of 561.70 g/mol, XLogP of 4.09, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,5R)-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(hydroxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 58355139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).