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

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

3-O-ethyl 1-O-methyl 3-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]azetidine-1,3-dicarboxylate (PubChem CID 71265493) has the molecular formula C33H32ClN3O7 and a molecular weight of 618.09 g/mol. Its IUPAC name is 3-O-ethyl 1-O-methyl 3-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]azetidine-1,3-dicarboxylate.

Molecular Properties

Compound Name	3-O-ethyl 1-O-methyl 3-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]azetidine-1,3-dicarboxylate
PubChem CID	71265493
Molecular Formula	C33H32ClN3O7
Molecular Weight	618.09 g/mol
Exact Mass	617.19
IUPAC Name	3-O-ethyl 1-O-methyl 3-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]azetidine-1,3-dicarboxylate
SMILES	CCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4NC(=O)O[C@H](C)c4ccccc4Cl)cc3)cc2)CN(C(=O)OC)C1
InChI	InChI=1S/C33H32ClN3O7/c1-5-42-30(38)33(18-37(19-33)32(40)41-4)25-16-14-23(15-17-25)22-10-12-24(13-11-22)29-28(20(2)36-44-29)35-31(39)43-21(3)26-8-6-7-9-27(26)34/h6-17,21H,5,18-19H2,1-4H3,(H,35,39)/t21-/m1/s1
InChIKey	VEJRRKPTBLAGJN-OAQYLSRUSA-N
XLogP	7.16
TPSA	120.20 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	8
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.09
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 3-O-ethyl 1-O-methyl 3-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]azetidine-1,3-dicarboxylate (CID 71265493) is 3-O-ethyl 1-O-methyl 3-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]azetidine-1,3-dicarboxylate.

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

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

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

The InChIKey is VEJRRKPTBLAGJN-OAQYLSRUSA-N. The full InChI is InChI=1S/C33H32ClN3O7/c1-5-42-30(38)33(18-37(19-33)32(40)41-4)25-16-14-23(15-17-25)22-10-12-24(13-11-22)29-28(20(2)36-44-29)35-31(39)43-21(3)26-8-6-7-9-27(26)34/h6-17,21H,5,18-19H2,1-4H3,(H,35,39)/t21-/m1/s1.

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

3-O-ethyl 1-O-methyl 3-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]azetidine-1,3-dicarboxylate has a molecular weight of 618.09 g/mol, XLogP of 7.16, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-ethyl 1-O-methyl 3-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]azetidine-1,3-dicarboxylate is sourced from PubChem (CID 71265493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).