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

C26H32FNO6S — CID 87420585

IUPACtert-butyl (3S)-3-[1-(benzenesulfonyloxy)propyl]-4-fluoro-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
SMILESCCC(OS(=O)(=O)c1ccccc1)[C@]1(C(=O)OC(C)(C)C)CN([C@H](C)c2ccccc2)C(=O)C1F
InChIInChI=1S/C26H32FNO6S/c1-6-21(34-35(31,32)20-15-11-8-12-16-20)26(24(30)33-25(3,4)5)17-28(23(29)22(26)27)18(2)19-13-9-7-10-14-19/h7-16,18,21-22H,6,17H2,1-5H3/t18-,21?,22?,26-/m1/s1
InChIKeyKQIMFHFUJOHHIZ-CWASRWLPSA-N
MW505.61 g/mol
LogP4.44
Rot. Bonds8

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

tert-butyl (3S)-3-[1-(benzenesulfonyloxy)propyl]-4-fluoro-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate (PubChem CID 87420585) has the molecular formula C26H32FNO6S and a molecular weight of 505.61 g/mol. Its IUPAC name is tert-butyl (3S)-3-[1-(benzenesulfonyloxy)propyl]-4-fluoro-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[1-(benzenesulfonyloxy)propyl]-4-fluoro-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
PubChem CID87420585
Molecular FormulaC26H32FNO6S
Molecular Weight505.61 g/mol
Exact Mass505.19
IUPAC Nametert-butyl (3S)-3-[1-(benzenesulfonyloxy)propyl]-4-fluoro-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
SMILESCCC(OS(=O)(=O)c1ccccc1)[C@]1(C(=O)OC(C)(C)C)CN([C@H](C)c2ccccc2)C(=O)C1F
InChIInChI=1S/C26H32FNO6S/c1-6-21(34-35(31,32)20-15-11-8-12-16-20)26(24(30)33-25(3,4)5)17-28(23(29)22(26)27)18(2)19-13-9-7-10-14-19/h7-16,18,21-22H,6,17H2,1-5H3/t18-,21?,22?,26-/m1/s1
InChIKeyKQIMFHFUJOHHIZ-CWASRWLPSA-N
XLogP4.44
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
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': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[1-(benzenesulfonyloxy)propyl]-4-fluoro-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[1-(benzenesulfonyloxy)propyl]-4-fluoro-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate (CID 87420585) is tert-butyl (3S)-3-[1-(benzenesulfonyloxy)propyl]-4-fluoro-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[1-(benzenesulfonyloxy)propyl]-4-fluoro-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[1-(benzenesulfonyloxy)propyl]-4-fluoro-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate is CCC(OS(=O)(=O)c1ccccc1)[C@]1(C(=O)OC(C)(C)C)CN([C@H](C)c2ccccc2)C(=O)C1F.
What is the InChIKey of tert-butyl (3S)-3-[1-(benzenesulfonyloxy)propyl]-4-fluoro-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate?
The InChIKey is KQIMFHFUJOHHIZ-CWASRWLPSA-N. The full InChI is InChI=1S/C26H32FNO6S/c1-6-21(34-35(31,32)20-15-11-8-12-16-20)26(24(30)33-25(3,4)5)17-28(23(29)22(26)27)18(2)19-13-9-7-10-14-19/h7-16,18,21-22H,6,17H2,1-5H3/t18-,21?,22?,26-/m1/s1.
What are the key properties of tert-butyl (3S)-3-[1-(benzenesulfonyloxy)propyl]-4-fluoro-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate?
tert-butyl (3S)-3-[1-(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, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[1-(benzenesulfonyloxy)propyl]-4-fluoro-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 87420585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).