ethyl (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(5-methyl-2-phenylpyrazol-3-yl)pyrrolidine-3-carboxylate

C36H38N4O4 — CID 58977866

About ethyl (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(5-methyl-2-phenylpyrazol-3-yl)pyrrolidine-3-carboxylate

ethyl (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(5-methyl-2-phenylpyrazol-3-yl)pyrrolidine-3-carboxylate (PubChem CID 58977866) has the molecular formula C36H38N4O4 and a molecular weight of 590.72 g/mol. Its IUPAC name is ethyl (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(5-methyl-2-phenylpyrazol-3-yl)pyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(5-methyl-2-phenylpyrazol-3-yl)pyrrolidine-3-carboxylate
• PubChem CID: 58977866
• Molecular Formula: C36H38N4O4
• Molecular Weight: 590.72 g/mol
• Exact Mass: 590.29
• IUPAC Name: ethyl (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(5-methyl-2-phenylpyrazol-3-yl)pyrrolidine-3-carboxylate
• SMILES: CCOC(=O)[C@H]1CN(c2cc(C)nn2-c2ccccc2)C[C@H]1Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1
• InChI: InChI=1S/C36H38N4O4/c1-4-42-36(41)32-24-39(34-21-25(2)38-40(34)30-13-9-6-10-14-30)23-29(32)22-27-15-17-31(18-16-27)43-20-19-33-26(3)44-35(37-33)28-11-7-5-8-12-28/h5-18,21,29,32H,4,19-20,22-24H2,1-3H3/t29-,32+/m1/s1
• InChIKey: AUBFEUOBXWYFQP-PPTMTGTBSA-N
• XLogP: 6.62
• TPSA: 82.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.72
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(5-methyl-2-phenylpyrazol-3-yl)pyrrolidine-3-carboxylate?

The IUPAC name of ethyl (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(5-methyl-2-phenylpyrazol-3-yl)pyrrolidine-3-carboxylate (CID 58977866) is ethyl (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(5-methyl-2-phenylpyrazol-3-yl)pyrrolidine-3-carboxylate.

What is the SMILES notation for ethyl (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(5-methyl-2-phenylpyrazol-3-yl)pyrrolidine-3-carboxylate?

The canonical SMILES for ethyl (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(5-methyl-2-phenylpyrazol-3-yl)pyrrolidine-3-carboxylate is CCOC(=O)[C@H]1CN(c2cc(C)nn2-c2ccccc2)C[C@H]1Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1.

What is the InChIKey of ethyl (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(5-methyl-2-phenylpyrazol-3-yl)pyrrolidine-3-carboxylate?

The InChIKey is AUBFEUOBXWYFQP-PPTMTGTBSA-N. The full InChI is InChI=1S/C36H38N4O4/c1-4-42-36(41)32-24-39(34-21-25(2)38-40(34)30-13-9-6-10-14-30)23-29(32)22-27-15-17-31(18-16-27)43-20-19-33-26(3)44-35(37-33)28-11-7-5-8-12-28/h5-18,21,29,32H,4,19-20,22-24H2,1-3H3/t29-,32+/m1/s1.

What are the key properties of ethyl (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(5-methyl-2-phenylpyrazol-3-yl)pyrrolidine-3-carboxylate?

ethyl (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(5-methyl-2-phenylpyrazol-3-yl)pyrrolidine-3-carboxylate has a molecular weight of 590.72 g/mol, XLogP of 6.62, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(5-methyl-2-phenylpyrazol-3-yl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 58977866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).