tert-butyl 3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-2-methyl-5-phenylmethoxypentanoate

C30H45N3O3 — CID 121340307

About tert-butyl 3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-2-methyl-5-phenylmethoxypentanoate

tert-butyl 3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-2-methyl-5-phenylmethoxypentanoate (PubChem CID 121340307) has the molecular formula C30H45N3O3 and a molecular weight of 495.71 g/mol. Its IUPAC name is tert-butyl 3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-2-methyl-5-phenylmethoxypentanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-2-methyl-5-phenylmethoxypentanoate
• PubChem CID: 121340307
• Molecular Formula: C30H45N3O3
• Molecular Weight: 495.71 g/mol
• Exact Mass: 495.35
• IUPAC Name: tert-butyl 3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-2-methyl-5-phenylmethoxypentanoate
• SMILES: CC(C)CC1CC(c2nnc(C(CCOCc3ccccc3)C(C)C(=O)OC(C)(C)C)n2C2CC2)C1
• InChI: InChI=1S/C30H45N3O3/c1-20(2)16-23-17-24(18-23)27-31-32-28(33(27)25-12-13-25)26(21(3)29(34)36-30(4,5)6)14-15-35-19-22-10-8-7-9-11-22/h7-11,20-21,23-26H,12-19H2,1-6H3
• InChIKey: OHXLOFDWTFWYLQ-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 66.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.71
LogP ≤ 5	6.82
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 3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-2-methyl-5-phenylmethoxypentanoate?

The IUPAC name of tert-butyl 3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-2-methyl-5-phenylmethoxypentanoate (CID 121340307) is tert-butyl 3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-2-methyl-5-phenylmethoxypentanoate.

What is the SMILES notation for tert-butyl 3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-2-methyl-5-phenylmethoxypentanoate?

The canonical SMILES for tert-butyl 3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-2-methyl-5-phenylmethoxypentanoate is CC(C)CC1CC(c2nnc(C(CCOCc3ccccc3)C(C)C(=O)OC(C)(C)C)n2C2CC2)C1.

What is the InChIKey of tert-butyl 3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-2-methyl-5-phenylmethoxypentanoate?

The InChIKey is OHXLOFDWTFWYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N3O3/c1-20(2)16-23-17-24(18-23)27-31-32-28(33(27)25-12-13-25)26(21(3)29(34)36-30(4,5)6)14-15-35-19-22-10-8-7-9-11-22/h7-11,20-21,23-26H,12-19H2,1-6H3.

What are the key properties of tert-butyl 3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-2-methyl-5-phenylmethoxypentanoate?

tert-butyl 3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-2-methyl-5-phenylmethoxypentanoate has a molecular weight of 495.71 g/mol, XLogP of 6.82, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-2-methyl-5-phenylmethoxypentanoate is sourced from PubChem (CID 121340307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).