ethyl (3'R,4'R)-4'-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylazetidin-2-yl]-1'-methyl-1,3-dioxospiro[indene-2,2'-pyrrolidine]-3'-carboxylate

C32H30N2O6 — CID 51040195

About ethyl (3'R,4'R)-4'-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylazetidin-2-yl]-1'-methyl-1,3-dioxospiro[indene-2,2'-pyrrolidine]-3'-carboxylate

ethyl (3'R,4'R)-4'-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylazetidin-2-yl]-1'-methyl-1,3-dioxospiro[indene-2,2'-pyrrolidine]-3'-carboxylate (PubChem CID 51040195) has the molecular formula C32H30N2O6 and a molecular weight of 538.60 g/mol. Its IUPAC name is ethyl (3'R,4'R)-4'-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylazetidin-2-yl]-1'-methyl-1,3-dioxospiro[indene-2,2'-pyrrolidine]-3'-carboxylate.

Molecular Properties

• Compound Name: ethyl (3'R,4'R)-4'-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylazetidin-2-yl]-1'-methyl-1,3-dioxospiro[indene-2,2'-pyrrolidine]-3'-carboxylate
• PubChem CID: 51040195
• Molecular Formula: C32H30N2O6
• Molecular Weight: 538.60 g/mol
• Exact Mass: 538.21
• IUPAC Name: ethyl (3'R,4'R)-4'-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylazetidin-2-yl]-1'-methyl-1,3-dioxospiro[indene-2,2'-pyrrolidine]-3'-carboxylate
• SMILES: CCOC(=O)[C@@H]1[C@@H]([C@H]2[C@@H](c3ccccc3)C(=O)N2c2ccc(OC)cc2)CN(C)C12C(=O)c1ccccc1C2=O
• InChI: InChI=1S/C32H30N2O6/c1-4-40-31(38)26-24(18-33(2)32(26)28(35)22-12-8-9-13-23(22)29(32)36)27-25(19-10-6-5-7-11-19)30(37)34(27)20-14-16-21(39-3)17-15-20/h5-17,24-27H,4,18H2,1-3H3/t24-,25+,26-,27-/m0/s1
• InChIKey: YICNHMMHLSYKKP-XUJYPJAKSA-N
• XLogP: 3.75
• TPSA: 93.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.60
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (3'R,4'R)-4'-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylazetidin-2-yl]-1'-methyl-1,3-dioxospiro[indene-2,2'-pyrrolidine]-3'-carboxylate?

The IUPAC name of ethyl (3'R,4'R)-4'-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylazetidin-2-yl]-1'-methyl-1,3-dioxospiro[indene-2,2'-pyrrolidine]-3'-carboxylate (CID 51040195) is ethyl (3'R,4'R)-4'-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylazetidin-2-yl]-1'-methyl-1,3-dioxospiro[indene-2,2'-pyrrolidine]-3'-carboxylate.

What is the SMILES notation for ethyl (3'R,4'R)-4'-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylazetidin-2-yl]-1'-methyl-1,3-dioxospiro[indene-2,2'-pyrrolidine]-3'-carboxylate?

The canonical SMILES for ethyl (3'R,4'R)-4'-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylazetidin-2-yl]-1'-methyl-1,3-dioxospiro[indene-2,2'-pyrrolidine]-3'-carboxylate is CCOC(=O)[C@@H]1[C@@H]([C@H]2[C@@H](c3ccccc3)C(=O)N2c2ccc(OC)cc2)CN(C)C12C(=O)c1ccccc1C2=O.

What is the InChIKey of ethyl (3'R,4'R)-4'-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylazetidin-2-yl]-1'-methyl-1,3-dioxospiro[indene-2,2'-pyrrolidine]-3'-carboxylate?

The InChIKey is YICNHMMHLSYKKP-XUJYPJAKSA-N. The full InChI is InChI=1S/C32H30N2O6/c1-4-40-31(38)26-24(18-33(2)32(26)28(35)22-12-8-9-13-23(22)29(32)36)27-25(19-10-6-5-7-11-19)30(37)34(27)20-14-16-21(39-3)17-15-20/h5-17,24-27H,4,18H2,1-3H3/t24-,25+,26-,27-/m0/s1.

What are the key properties of ethyl (3'R,4'R)-4'-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylazetidin-2-yl]-1'-methyl-1,3-dioxospiro[indene-2,2'-pyrrolidine]-3'-carboxylate?

ethyl (3'R,4'R)-4'-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylazetidin-2-yl]-1'-methyl-1,3-dioxospiro[indene-2,2'-pyrrolidine]-3'-carboxylate has a molecular weight of 538.60 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3'R,4'R)-4'-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylazetidin-2-yl]-1'-methyl-1,3-dioxospiro[indene-2,2'-pyrrolidine]-3'-carboxylate is sourced from PubChem (CID 51040195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).