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

C27H32FNO5 — CID 59468970

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

1-O-tert-butyl 2-O-methyl (2R,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-prop-2-enylpyrrolidine-1,2-dicarboxylate (PubChem CID 59468970) has the molecular formula C27H32FNO5 and a molecular weight of 469.55 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2R,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-prop-2-enylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 2-O-methyl (2R,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-prop-2-enylpyrrolidine-1,2-dicarboxylate
• PubChem CID: 59468970
• Molecular Formula: C27H32FNO5
• Molecular Weight: 469.55 g/mol
• Exact Mass: 469.23
• IUPAC Name: 1-O-tert-butyl 2-O-methyl (2R,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-prop-2-enylpyrrolidine-1,2-dicarboxylate
• SMILES: C=CC[C@@]1(C(=O)OC)CC[C@H](c2ccc(OCc3ccccc3F)cc2)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C27H32FNO5/c1-6-16-27(24(30)32-5)17-15-23(29(27)25(31)34-26(2,3)4)19-11-13-21(14-12-19)33-18-20-9-7-8-10-22(20)28/h6-14,23H,1,15-18H2,2-5H3/t23-,27+/m1/s1
• InChIKey: VOLSDCYJMKBKPB-KCWPFWIISA-N
• XLogP: 5.96
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.55
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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-prop-2-enylpyrrolidine-1,2-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-prop-2-enylpyrrolidine-1,2-dicarboxylate (CID 59468970) is 1-O-tert-butyl 2-O-methyl (2R,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-prop-2-enylpyrrolidine-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-prop-2-enylpyrrolidine-1,2-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2R,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-prop-2-enylpyrrolidine-1,2-dicarboxylate is C=CC[C@@]1(C(=O)OC)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-prop-2-enylpyrrolidine-1,2-dicarboxylate?

The InChIKey is VOLSDCYJMKBKPB-KCWPFWIISA-N. The full InChI is InChI=1S/C27H32FNO5/c1-6-16-27(24(30)32-5)17-15-23(29(27)25(31)34-26(2,3)4)19-11-13-21(14-12-19)33-18-20-9-7-8-10-22(20)28/h6-14,23H,1,15-18H2,2-5H3/t23-,27+/m1/s1.

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

1-O-tert-butyl 2-O-methyl (2R,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-prop-2-enylpyrrolidine-1,2-dicarboxylate has a molecular weight of 469.55 g/mol, XLogP of 5.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 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-prop-2-enylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 59468970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).