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

C32H32ClN3O5 — CID 71266775

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

ethyl 1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]pyrrolidine-2-carboxylate (PubChem CID 71266775) has the molecular formula C32H32ClN3O5 and a molecular weight of 574.08 g/mol. Its IUPAC name is ethyl 1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]pyrrolidine-2-carboxylate
• PubChem CID: 71266775
• Molecular Formula: C32H32ClN3O5
• Molecular Weight: 574.08 g/mol
• Exact Mass: 573.20
• IUPAC Name: ethyl 1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]pyrrolidine-2-carboxylate
• SMILES: CCOC(=O)C1CCCN1c1ccc(-c2ccc(-c3onc(C)c3NC(=O)O[C@H](C)c3ccccc3Cl)cc2)cc1
• InChI: InChI=1S/C32H32ClN3O5/c1-4-39-31(37)28-10-7-19-36(28)25-17-15-23(16-18-25)22-11-13-24(14-12-22)30-29(20(2)35-41-30)34-32(38)40-21(3)26-8-5-6-9-27(26)33/h5-6,8-9,11-18,21,28H,4,7,10,19H2,1-3H3,(H,34,38)/t21-,28?/m1/s1
• InChIKey: SCTKLRJIALWNDH-IHKRANBOSA-N
• XLogP: 7.81
• TPSA: 93.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.08
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]pyrrolidine-2-carboxylate (CID 71266775) is ethyl 1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]pyrrolidine-2-carboxylate.

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

The canonical SMILES for ethyl 1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]pyrrolidine-2-carboxylate is CCOC(=O)C1CCCN1c1ccc(-c2ccc(-c3onc(C)c3NC(=O)O[C@H](C)c3ccccc3Cl)cc2)cc1.

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

The InChIKey is SCTKLRJIALWNDH-IHKRANBOSA-N. The full InChI is InChI=1S/C32H32ClN3O5/c1-4-39-31(37)28-10-7-19-36(28)25-17-15-23(16-18-25)22-11-13-24(14-12-22)30-29(20(2)35-41-30)34-32(38)40-21(3)26-8-5-6-9-27(26)33/h5-6,8-9,11-18,21,28H,4,7,10,19H2,1-3H3,(H,34,38)/t21-,28?/m1/s1.

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

ethyl 1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]pyrrolidine-2-carboxylate has a molecular weight of 574.08 g/mol, XLogP of 7.81, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 71266775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).