1-O-tert-butyl 2-O-methyl (2R,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(2-oxoethyl)pyrrolidine-1,2-dicarboxylate

C26H30FNO6 — CID 59468920

About 1-O-tert-butyl 2-O-methyl (2R,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(2-oxoethyl)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2R,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(2-oxoethyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 59468920) has the molecular formula C26H30FNO6 and a molecular weight of 471.53 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2R,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(2-oxoethyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 2-O-methyl (2R,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(2-oxoethyl)pyrrolidine-1,2-dicarboxylate
• PubChem CID: 59468920
• Molecular Formula: C26H30FNO6
• Molecular Weight: 471.53 g/mol
• Exact Mass: 471.21
• IUPAC Name: 1-O-tert-butyl 2-O-methyl (2R,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(2-oxoethyl)pyrrolidine-1,2-dicarboxylate
• SMILES: COC(=O)[C@]1(CC=O)CC[C@H](c2ccc(OCc3ccccc3F)cc2)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C26H30FNO6/c1-25(2,3)34-24(31)28-22(13-14-26(28,15-16-29)23(30)32-4)18-9-11-20(12-10-18)33-17-19-7-5-6-8-21(19)27/h5-12,16,22H,13-15,17H2,1-4H3/t22-,26-/m1/s1
• InChIKey: UADFZULVNDQFIG-ATIYNZHBSA-N
• XLogP: 4.98
• TPSA: 82.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.53
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(2-oxoethyl)pyrrolidine-1,2-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(2-oxoethyl)pyrrolidine-1,2-dicarboxylate (CID 59468920) is 1-O-tert-butyl 2-O-methyl (2R,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(2-oxoethyl)pyrrolidine-1,2-dicarboxylate.

What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2R,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(2-oxoethyl)pyrrolidine-1,2-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2R,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(2-oxoethyl)pyrrolidine-1,2-dicarboxylate is COC(=O)[C@]1(CC=O)CC[C@H](c2ccc(OCc3ccccc3F)cc2)N1C(=O)OC(C)(C)C.

What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2R,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(2-oxoethyl)pyrrolidine-1,2-dicarboxylate?

The InChIKey is UADFZULVNDQFIG-ATIYNZHBSA-N. The full InChI is InChI=1S/C26H30FNO6/c1-25(2,3)34-24(31)28-22(13-14-26(28,15-16-29)23(30)32-4)18-9-11-20(12-10-18)33-17-19-7-5-6-8-21(19)27/h5-12,16,22H,13-15,17H2,1-4H3/t22-,26-/m1/s1.

What are the key properties of 1-O-tert-butyl 2-O-methyl (2R,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(2-oxoethyl)pyrrolidine-1,2-dicarboxylate?

1-O-tert-butyl 2-O-methyl (2R,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(2-oxoethyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 471.53 g/mol, XLogP of 4.98, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 2-O-methyl (2R,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(2-oxoethyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 59468920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).