tert-butyl (3R,4R)-3-[5-[2-[(2S)-1-acetamido-5-methoxypentan-2-yl]phenyl]-4-bromo-1,2-oxazol-3-yl]-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylate

C33H40BrF2N3O6 — CID 66724239

About tert-butyl (3R,4R)-3-[5-[2-[(2S)-1-acetamido-5-methoxypentan-2-yl]phenyl]-4-bromo-1,2-oxazol-3-yl]-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylate

tert-butyl (3R,4R)-3-[5-[2-[(2S)-1-acetamido-5-methoxypentan-2-yl]phenyl]-4-bromo-1,2-oxazol-3-yl]-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylate (PubChem CID 66724239) has the molecular formula C33H40BrF2N3O6 and a molecular weight of 692.60 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-[5-[2-[(2S)-1-acetamido-5-methoxypentan-2-yl]phenyl]-4-bromo-1,2-oxazol-3-yl]-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R,4R)-3-[5-[2-[(2S)-1-acetamido-5-methoxypentan-2-yl]phenyl]-4-bromo-1,2-oxazol-3-yl]-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylate
• PubChem CID: 66724239
• Molecular Formula: C33H40BrF2N3O6
• Molecular Weight: 692.60 g/mol
• Exact Mass: 691.21
• IUPAC Name: tert-butyl (3R,4R)-3-[5-[2-[(2S)-1-acetamido-5-methoxypentan-2-yl]phenyl]-4-bromo-1,2-oxazol-3-yl]-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylate
• SMILES: COCCC[C@H](CNC(C)=O)c1ccccc1-c1onc([C@H]2CN(C(=O)OC(C)(C)C)CC[C@]2(O)c2ccc(F)c(F)c2)c1Br
• InChI: InChI=1S/C33H40BrF2N3O6/c1-20(40)37-18-21(9-8-16-43-5)23-10-6-7-11-24(23)30-28(34)29(38-45-30)25-19-39(31(41)44-32(2,3)4)15-14-33(25,42)22-12-13-26(35)27(36)17-22/h6-7,10-13,17,21,25,42H,8-9,14-16,18-19H2,1-5H3,(H,37,40)/t21-,25-,33+/m1/s1
• InChIKey: SFXKQAAVMONKEJ-BIYCLXHCSA-N
• XLogP: 6.64
• TPSA: 114.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.60
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
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 (3R,4R)-3-[5-[2-[(2S)-1-acetamido-5-methoxypentan-2-yl]phenyl]-4-bromo-1,2-oxazol-3-yl]-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R,4R)-3-[5-[2-[(2S)-1-acetamido-5-methoxypentan-2-yl]phenyl]-4-bromo-1,2-oxazol-3-yl]-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylate (CID 66724239) is tert-butyl (3R,4R)-3-[5-[2-[(2S)-1-acetamido-5-methoxypentan-2-yl]phenyl]-4-bromo-1,2-oxazol-3-yl]-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R,4R)-3-[5-[2-[(2S)-1-acetamido-5-methoxypentan-2-yl]phenyl]-4-bromo-1,2-oxazol-3-yl]-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R,4R)-3-[5-[2-[(2S)-1-acetamido-5-methoxypentan-2-yl]phenyl]-4-bromo-1,2-oxazol-3-yl]-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylate is COCCC[C@H](CNC(C)=O)c1ccccc1-c1onc([C@H]2CN(C(=O)OC(C)(C)C)CC[C@]2(O)c2ccc(F)c(F)c2)c1Br.

What is the InChIKey of tert-butyl (3R,4R)-3-[5-[2-[(2S)-1-acetamido-5-methoxypentan-2-yl]phenyl]-4-bromo-1,2-oxazol-3-yl]-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylate?

The InChIKey is SFXKQAAVMONKEJ-BIYCLXHCSA-N. The full InChI is InChI=1S/C33H40BrF2N3O6/c1-20(40)37-18-21(9-8-16-43-5)23-10-6-7-11-24(23)30-28(34)29(38-45-30)25-19-39(31(41)44-32(2,3)4)15-14-33(25,42)22-12-13-26(35)27(36)17-22/h6-7,10-13,17,21,25,42H,8-9,14-16,18-19H2,1-5H3,(H,37,40)/t21-,25-,33+/m1/s1.

What are the key properties of tert-butyl (3R,4R)-3-[5-[2-[(2S)-1-acetamido-5-methoxypentan-2-yl]phenyl]-4-bromo-1,2-oxazol-3-yl]-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylate?

tert-butyl (3R,4R)-3-[5-[2-[(2S)-1-acetamido-5-methoxypentan-2-yl]phenyl]-4-bromo-1,2-oxazol-3-yl]-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylate has a molecular weight of 692.60 g/mol, XLogP of 6.64, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4R)-3-[5-[2-[(2S)-1-acetamido-5-methoxypentan-2-yl]phenyl]-4-bromo-1,2-oxazol-3-yl]-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 66724239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).