tert-butyl (3S)-4-[2-(benzenesulfonyloxy)ethyl]-3-methyl-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate

C26H33NO6S — CID 87150531

IUPACtert-butyl (3S)-4-[2-(benzenesulfonyloxy)ethyl]-3-methyl-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@]1(C)CN(CCc2ccccc2)C(=O)C1CCOS(=O)(=O)c1ccccc1
InChIInChI=1S/C26H33NO6S/c1-25(2,3)33-24(29)26(4)19-27(17-15-20-11-7-5-8-12-20)23(28)22(26)16-18-32-34(30,31)21-13-9-6-10-14-21/h5-14,22H,15-19H2,1-4H3/t22?,26-/m1/s1
InChIKeyXLZUXQUMXOFTSG-ZWAGFTRDSA-N
MW487.62 g/mol
LogP3.83
Rot. Bonds9

About tert-butyl (3S)-4-[2-(benzenesulfonyloxy)ethyl]-3-methyl-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate

tert-butyl (3S)-4-[2-(benzenesulfonyloxy)ethyl]-3-methyl-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate (PubChem CID 87150531) has the molecular formula C26H33NO6S and a molecular weight of 487.62 g/mol. Its IUPAC name is tert-butyl (3S)-4-[2-(benzenesulfonyloxy)ethyl]-3-methyl-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[2-(benzenesulfonyloxy)ethyl]-3-methyl-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
PubChem CID87150531
Molecular FormulaC26H33NO6S
Molecular Weight487.62 g/mol
Exact Mass487.20
IUPAC Nametert-butyl (3S)-4-[2-(benzenesulfonyloxy)ethyl]-3-methyl-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@]1(C)CN(CCc2ccccc2)C(=O)C1CCOS(=O)(=O)c1ccccc1
InChIInChI=1S/C26H33NO6S/c1-25(2,3)33-24(29)26(4)19-27(17-15-20-11-7-5-8-12-20)23(28)22(26)16-18-32-34(30,31)21-13-9-6-10-14-21/h5-14,22H,15-19H2,1-4H3/t22?,26-/m1/s1
InChIKeyXLZUXQUMXOFTSG-ZWAGFTRDSA-N
XLogP3.83
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.62
LogP ≤ 53.83
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)-4-[2-(benzenesulfonyloxy)ethyl]-3-methyl-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[2-(benzenesulfonyloxy)ethyl]-3-methyl-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate (CID 87150531) is tert-butyl (3S)-4-[2-(benzenesulfonyloxy)ethyl]-3-methyl-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[2-(benzenesulfonyloxy)ethyl]-3-methyl-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[2-(benzenesulfonyloxy)ethyl]-3-methyl-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate is CC(C)(C)OC(=O)[C@]1(C)CN(CCc2ccccc2)C(=O)C1CCOS(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl (3S)-4-[2-(benzenesulfonyloxy)ethyl]-3-methyl-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate?
The InChIKey is XLZUXQUMXOFTSG-ZWAGFTRDSA-N. The full InChI is InChI=1S/C26H33NO6S/c1-25(2,3)33-24(29)26(4)19-27(17-15-20-11-7-5-8-12-20)23(28)22(26)16-18-32-34(30,31)21-13-9-6-10-14-21/h5-14,22H,15-19H2,1-4H3/t22?,26-/m1/s1.
What are the key properties of tert-butyl (3S)-4-[2-(benzenesulfonyloxy)ethyl]-3-methyl-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate?
tert-butyl (3S)-4-[2-(benzenesulfonyloxy)ethyl]-3-methyl-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate has a molecular weight of 487.62 g/mol, XLogP of 3.83, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[2-(benzenesulfonyloxy)ethyl]-3-methyl-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 87150531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).