tert-butyl (3S)-3-[3-(benzenesulfonyloxy)propyl]-4-fluoro-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate

C26H32FNO6S — CID 86664648

About tert-butyl (3S)-3-[3-(benzenesulfonyloxy)propyl]-4-fluoro-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate

tert-butyl (3S)-3-[3-(benzenesulfonyloxy)propyl]-4-fluoro-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate (PubChem CID 86664648) has the molecular formula C26H32FNO6S and a molecular weight of 505.61 g/mol. Its IUPAC name is tert-butyl (3S)-3-[3-(benzenesulfonyloxy)propyl]-4-fluoro-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[3-(benzenesulfonyloxy)propyl]-4-fluoro-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
• PubChem CID: 86664648
• Molecular Formula: C26H32FNO6S
• Molecular Weight: 505.61 g/mol
• Exact Mass: 505.19
• IUPAC Name: tert-butyl (3S)-3-[3-(benzenesulfonyloxy)propyl]-4-fluoro-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
• SMILES: C[C@H](c1ccccc1)N1C[C@@](CCCOS(=O)(=O)c2ccccc2)(C(=O)OC(C)(C)C)C(F)C1=O
• InChI: InChI=1S/C26H32FNO6S/c1-19(20-12-7-5-8-13-20)28-18-26(22(27)23(28)29,24(30)34-25(2,3)4)16-11-17-33-35(31,32)21-14-9-6-10-15-21/h5-10,12-15,19,22H,11,16-18H2,1-4H3/t19-,22?,26-/m1/s1
• InChIKey: ZSSUYBKDODEGNM-DCEQETOYSA-N
• XLogP: 4.44
• TPSA: 89.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.61
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[3-(benzenesulfonyloxy)propyl]-4-fluoro-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[3-(benzenesulfonyloxy)propyl]-4-fluoro-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate (CID 86664648) is tert-butyl (3S)-3-[3-(benzenesulfonyloxy)propyl]-4-fluoro-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[3-(benzenesulfonyloxy)propyl]-4-fluoro-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[3-(benzenesulfonyloxy)propyl]-4-fluoro-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate is C[C@H](c1ccccc1)N1C[C@@](CCCOS(=O)(=O)c2ccccc2)(C(=O)OC(C)(C)C)C(F)C1=O.

What is the InChIKey of tert-butyl (3S)-3-[3-(benzenesulfonyloxy)propyl]-4-fluoro-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate?

The InChIKey is ZSSUYBKDODEGNM-DCEQETOYSA-N. The full InChI is InChI=1S/C26H32FNO6S/c1-19(20-12-7-5-8-13-20)28-18-26(22(27)23(28)29,24(30)34-25(2,3)4)16-11-17-33-35(31,32)21-14-9-6-10-15-21/h5-10,12-15,19,22H,11,16-18H2,1-4H3/t19-,22?,26-/m1/s1.

What are the key properties of tert-butyl (3S)-3-[3-(benzenesulfonyloxy)propyl]-4-fluoro-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate?

tert-butyl (3S)-3-[3-(benzenesulfonyloxy)propyl]-4-fluoro-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate has a molecular weight of 505.61 g/mol, XLogP of 4.44, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[3-(benzenesulfonyloxy)propyl]-4-fluoro-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 86664648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).