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

C26H32FNO6S — CID 86664648

IUPACtert-butyl (3S)-3-[3-(benzenesulfonyloxy)propyl]-4-fluoro-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
SMILESC[C@H](c1ccccc1)N1C[C@@](CCCOS(=O)(=O)c2ccccc2)(C(=O)OC(C)(C)C)C(F)C1=O
InChIInChI=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
InChIKeyZSSUYBKDODEGNM-DCEQETOYSA-N
MW505.61 g/mol
LogP4.44
Rot. Bonds9

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 Nametert-butyl (3S)-3-[3-(benzenesulfonyloxy)propyl]-4-fluoro-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
PubChem CID86664648
Molecular FormulaC26H32FNO6S
Molecular Weight505.61 g/mol
Exact Mass505.19
IUPAC Nametert-butyl (3S)-3-[3-(benzenesulfonyloxy)propyl]-4-fluoro-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
SMILESC[C@H](c1ccccc1)N1C[C@@](CCCOS(=O)(=O)c2ccccc2)(C(=O)OC(C)(C)C)C(F)C1=O
InChIInChI=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
InChIKeyZSSUYBKDODEGNM-DCEQETOYSA-N
XLogP4.44
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.61
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).