tert-butyl (3S)-3-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate

C31H40F2N2O5 — CID 121340127

About tert-butyl (3S)-3-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate

tert-butyl (3S)-3-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate (PubChem CID 121340127) has the molecular formula C31H40F2N2O5 and a molecular weight of 558.67 g/mol. Its IUPAC name is tert-butyl (3S)-3-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate
• PubChem CID: 121340127
• Molecular Formula: C31H40F2N2O5
• Molecular Weight: 558.67 g/mol
• Exact Mass: 558.29
• IUPAC Name: tert-butyl (3S)-3-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate
• SMILES: CC(C)(C)OC(=O)CC(CCCOCc1ccccc1)c1noc(-c2cc(C(F)(F)C(C)(C)C)on2)c1C1CC1
• InChI: InChI=1S/C31H40F2N2O5/c1-29(2,3)31(32,33)24-18-23(34-39-24)28-26(21-14-15-21)27(35-40-28)22(17-25(36)38-30(4,5)6)13-10-16-37-19-20-11-8-7-9-12-20/h7-9,11-12,18,21-22H,10,13-17,19H2,1-6H3
• InChIKey: VFXOHRFMEJMDLS-UHFFFAOYSA-N
• XLogP: 8.16
• TPSA: 87.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.67
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate?

The IUPAC name of tert-butyl (3S)-3-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate (CID 121340127) is tert-butyl (3S)-3-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate.

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

The canonical SMILES for tert-butyl (3S)-3-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate is CC(C)(C)OC(=O)CC(CCCOCc1ccccc1)c1noc(-c2cc(C(F)(F)C(C)(C)C)on2)c1C1CC1.

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

The InChIKey is VFXOHRFMEJMDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40F2N2O5/c1-29(2,3)31(32,33)24-18-23(34-39-24)28-26(21-14-15-21)27(35-40-28)22(17-25(36)38-30(4,5)6)13-10-16-37-19-20-11-8-7-9-12-20/h7-9,11-12,18,21-22H,10,13-17,19H2,1-6H3.

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

tert-butyl (3S)-3-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate has a molecular weight of 558.67 g/mol, XLogP of 8.16, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate is sourced from PubChem (CID 121340127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).