1-O-tert-butyl 3-O-ethyl 3-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]azetidine-1,3-dicarboxylate

C36H38ClN3O7 — CID 78057825

About 1-O-tert-butyl 3-O-ethyl 3-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]azetidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl 3-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]azetidine-1,3-dicarboxylate (PubChem CID 78057825) has the molecular formula C36H38ClN3O7 and a molecular weight of 660.17 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl 3-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]azetidine-1,3-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 3-O-ethyl 3-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]azetidine-1,3-dicarboxylate
• PubChem CID: 78057825
• Molecular Formula: C36H38ClN3O7
• Molecular Weight: 660.17 g/mol
• Exact Mass: 659.24
• IUPAC Name: 1-O-tert-butyl 3-O-ethyl 3-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]azetidine-1,3-dicarboxylate
• SMILES: CCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4NC(=O)OC(C)c4ccccc4Cl)cc3)cc2)CN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C36H38ClN3O7/c1-7-44-32(41)36(20-40(21-36)34(43)46-35(4,5)6)27-18-16-25(17-19-27)24-12-14-26(15-13-24)31-30(22(2)39-47-31)38-33(42)45-23(3)28-10-8-9-11-29(28)37/h8-19,23H,7,20-21H2,1-6H3,(H,38,42)
• InChIKey: UFLBZPBEJPXLGY-UHFFFAOYSA-N
• XLogP: 8.33
• TPSA: 120.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.17
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl 3-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]azetidine-1,3-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 3-O-ethyl 3-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]azetidine-1,3-dicarboxylate (CID 78057825) is 1-O-tert-butyl 3-O-ethyl 3-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]azetidine-1,3-dicarboxylate.

What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl 3-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]azetidine-1,3-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 3-O-ethyl 3-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]azetidine-1,3-dicarboxylate is CCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4NC(=O)OC(C)c4ccccc4Cl)cc3)cc2)CN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of 1-O-tert-butyl 3-O-ethyl 3-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]azetidine-1,3-dicarboxylate?

The InChIKey is UFLBZPBEJPXLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38ClN3O7/c1-7-44-32(41)36(20-40(21-36)34(43)46-35(4,5)6)27-18-16-25(17-19-27)24-12-14-26(15-13-24)31-30(22(2)39-47-31)38-33(42)45-23(3)28-10-8-9-11-29(28)37/h8-19,23H,7,20-21H2,1-6H3,(H,38,42).

What are the key properties of 1-O-tert-butyl 3-O-ethyl 3-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]azetidine-1,3-dicarboxylate?

1-O-tert-butyl 3-O-ethyl 3-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]azetidine-1,3-dicarboxylate has a molecular weight of 660.17 g/mol, XLogP of 8.33, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 3-O-ethyl 3-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]azetidine-1,3-dicarboxylate is sourced from PubChem (CID 78057825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).