tert-butyl (3S)-3-[5-cyclopropyl-1-[3-(2,2,3-trimethylbutyl)cyclobutyl]triazol-4-yl]-6-phenylmethoxyhexanoate

C33H51N3O3 — CID 121340340

About tert-butyl (3S)-3-[5-cyclopropyl-1-[3-(2,2,3-trimethylbutyl)cyclobutyl]triazol-4-yl]-6-phenylmethoxyhexanoate

tert-butyl (3S)-3-[5-cyclopropyl-1-[3-(2,2,3-trimethylbutyl)cyclobutyl]triazol-4-yl]-6-phenylmethoxyhexanoate (PubChem CID 121340340) has the molecular formula C33H51N3O3 and a molecular weight of 537.79 g/mol. Its IUPAC name is tert-butyl (3S)-3-[5-cyclopropyl-1-[3-(2,2,3-trimethylbutyl)cyclobutyl]triazol-4-yl]-6-phenylmethoxyhexanoate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[5-cyclopropyl-1-[3-(2,2,3-trimethylbutyl)cyclobutyl]triazol-4-yl]-6-phenylmethoxyhexanoate
• PubChem CID: 121340340
• Molecular Formula: C33H51N3O3
• Molecular Weight: 537.79 g/mol
• Exact Mass: 537.39
• IUPAC Name: tert-butyl (3S)-3-[5-cyclopropyl-1-[3-(2,2,3-trimethylbutyl)cyclobutyl]triazol-4-yl]-6-phenylmethoxyhexanoate
• SMILES: CC(C)C(C)(C)CC1CC(n2nnc([C@@H](CCCOCc3ccccc3)CC(=O)OC(C)(C)C)c2C2CC2)C1
• InChI: InChI=1S/C33H51N3O3/c1-23(2)33(6,7)21-25-18-28(19-25)36-31(26-15-16-26)30(34-35-36)27(20-29(37)39-32(3,4)5)14-11-17-38-22-24-12-9-8-10-13-24/h8-10,12-13,23,25-28H,11,14-22H2,1-7H3/t25?,27-,28?/m0/s1
• InChIKey: CRJFHFAKJTWBGE-QLADNINMSA-N
• XLogP: 7.99
• TPSA: 66.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.79
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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)-3-[5-cyclopropyl-1-[3-(2,2,3-trimethylbutyl)cyclobutyl]triazol-4-yl]-6-phenylmethoxyhexanoate?

The IUPAC name of tert-butyl (3S)-3-[5-cyclopropyl-1-[3-(2,2,3-trimethylbutyl)cyclobutyl]triazol-4-yl]-6-phenylmethoxyhexanoate (CID 121340340) is tert-butyl (3S)-3-[5-cyclopropyl-1-[3-(2,2,3-trimethylbutyl)cyclobutyl]triazol-4-yl]-6-phenylmethoxyhexanoate.

What is the SMILES notation for tert-butyl (3S)-3-[5-cyclopropyl-1-[3-(2,2,3-trimethylbutyl)cyclobutyl]triazol-4-yl]-6-phenylmethoxyhexanoate?

The canonical SMILES for tert-butyl (3S)-3-[5-cyclopropyl-1-[3-(2,2,3-trimethylbutyl)cyclobutyl]triazol-4-yl]-6-phenylmethoxyhexanoate is CC(C)C(C)(C)CC1CC(n2nnc([C@@H](CCCOCc3ccccc3)CC(=O)OC(C)(C)C)c2C2CC2)C1.

What is the InChIKey of tert-butyl (3S)-3-[5-cyclopropyl-1-[3-(2,2,3-trimethylbutyl)cyclobutyl]triazol-4-yl]-6-phenylmethoxyhexanoate?

The InChIKey is CRJFHFAKJTWBGE-QLADNINMSA-N. The full InChI is InChI=1S/C33H51N3O3/c1-23(2)33(6,7)21-25-18-28(19-25)36-31(26-15-16-26)30(34-35-36)27(20-29(37)39-32(3,4)5)14-11-17-38-22-24-12-9-8-10-13-24/h8-10,12-13,23,25-28H,11,14-22H2,1-7H3/t25?,27-,28?/m0/s1.

What are the key properties of tert-butyl (3S)-3-[5-cyclopropyl-1-[3-(2,2,3-trimethylbutyl)cyclobutyl]triazol-4-yl]-6-phenylmethoxyhexanoate?

tert-butyl (3S)-3-[5-cyclopropyl-1-[3-(2,2,3-trimethylbutyl)cyclobutyl]triazol-4-yl]-6-phenylmethoxyhexanoate has a molecular weight of 537.79 g/mol, XLogP of 7.99, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[5-cyclopropyl-1-[3-(2,2,3-trimethylbutyl)cyclobutyl]triazol-4-yl]-6-phenylmethoxyhexanoate is sourced from PubChem (CID 121340340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).