methyl 3-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-1-methylsulfonylazetidine-3-carboxylate

C31H30ClN3O7S — CID 71267142

About methyl 3-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-1-methylsulfonylazetidine-3-carboxylate

methyl 3-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-1-methylsulfonylazetidine-3-carboxylate (PubChem CID 71267142) has the molecular formula C31H30ClN3O7S and a molecular weight of 624.12 g/mol. Its IUPAC name is methyl 3-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-1-methylsulfonylazetidine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-1-methylsulfonylazetidine-3-carboxylate
• PubChem CID: 71267142
• Molecular Formula: C31H30ClN3O7S
• Molecular Weight: 624.12 g/mol
• Exact Mass: 623.15
• IUPAC Name: methyl 3-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-1-methylsulfonylazetidine-3-carboxylate
• SMILES: COC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4NC(=O)O[C@H](C)c4ccccc4Cl)cc3)cc2)CN(S(C)(=O)=O)C1
• InChI: InChI=1S/C31H30ClN3O7S/c1-19-27(33-30(37)41-20(2)25-7-5-6-8-26(25)32)28(42-34-19)23-11-9-21(10-12-23)22-13-15-24(16-14-22)31(29(36)40-3)17-35(18-31)43(4,38)39/h5-16,20H,17-18H2,1-4H3,(H,33,37)/t20-/m1/s1
• InChIKey: WQCFWCHHJQYZHZ-HXUWFJFHSA-N
• XLogP: 5.97
• TPSA: 128.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.12
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-1-methylsulfonylazetidine-3-carboxylate?

The IUPAC name of methyl 3-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-1-methylsulfonylazetidine-3-carboxylate (CID 71267142) is methyl 3-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-1-methylsulfonylazetidine-3-carboxylate.

What is the SMILES notation for methyl 3-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-1-methylsulfonylazetidine-3-carboxylate?

The canonical SMILES for methyl 3-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-1-methylsulfonylazetidine-3-carboxylate is COC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4NC(=O)O[C@H](C)c4ccccc4Cl)cc3)cc2)CN(S(C)(=O)=O)C1.

What is the InChIKey of methyl 3-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-1-methylsulfonylazetidine-3-carboxylate?

The InChIKey is WQCFWCHHJQYZHZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H30ClN3O7S/c1-19-27(33-30(37)41-20(2)25-7-5-6-8-26(25)32)28(42-34-19)23-11-9-21(10-12-23)22-13-15-24(16-14-22)31(29(36)40-3)17-35(18-31)43(4,38)39/h5-16,20H,17-18H2,1-4H3,(H,33,37)/t20-/m1/s1.

What are the key properties of methyl 3-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-1-methylsulfonylazetidine-3-carboxylate?

methyl 3-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-1-methylsulfonylazetidine-3-carboxylate has a molecular weight of 624.12 g/mol, XLogP of 5.97, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-1-methylsulfonylazetidine-3-carboxylate is sourced from PubChem (CID 71267142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).