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

C26H33NO6S — CID 87359700

IUPACtert-butyl (3S)-4-[2-(benzenesulfonyloxy)ethyl]-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
SMILESC[C@H](c1ccccc1)N1C[C@@](C)(C(=O)OC(C)(C)C)C(CCOS(=O)(=O)c2ccccc2)C1=O
InChIInChI=1S/C26H33NO6S/c1-19(20-12-8-6-9-13-20)27-18-26(5,24(29)33-25(2,3)4)22(23(27)28)16-17-32-34(30,31)21-14-10-7-11-15-21/h6-15,19,22H,16-18H2,1-5H3/t19-,22?,26-/m1/s1
InChIKeyURLKYYRGDPBUIU-DCEQETOYSA-N
MW487.62 g/mol
LogP4.35
Rot. Bonds8

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

tert-butyl (3S)-4-[2-(benzenesulfonyloxy)ethyl]-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate (PubChem CID 87359700) 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-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[2-(benzenesulfonyloxy)ethyl]-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
PubChem CID87359700
Molecular FormulaC26H33NO6S
Molecular Weight487.62 g/mol
Exact Mass487.20
IUPAC Nametert-butyl (3S)-4-[2-(benzenesulfonyloxy)ethyl]-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
SMILESC[C@H](c1ccccc1)N1C[C@@](C)(C(=O)OC(C)(C)C)C(CCOS(=O)(=O)c2ccccc2)C1=O
InChIInChI=1S/C26H33NO6S/c1-19(20-12-8-6-9-13-20)27-18-26(5,24(29)33-25(2,3)4)22(23(27)28)16-17-32-34(30,31)21-14-10-7-11-15-21/h6-15,19,22H,16-18H2,1-5H3/t19-,22?,26-/m1/s1
InChIKeyURLKYYRGDPBUIU-DCEQETOYSA-N
XLogP4.35
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.62
LogP ≤ 54.35
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-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[2-(benzenesulfonyloxy)ethyl]-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate (CID 87359700) is tert-butyl (3S)-4-[2-(benzenesulfonyloxy)ethyl]-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[2-(benzenesulfonyloxy)ethyl]-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[2-(benzenesulfonyloxy)ethyl]-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate is C[C@H](c1ccccc1)N1C[C@@](C)(C(=O)OC(C)(C)C)C(CCOS(=O)(=O)c2ccccc2)C1=O.
What is the InChIKey of tert-butyl (3S)-4-[2-(benzenesulfonyloxy)ethyl]-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate?
The InChIKey is URLKYYRGDPBUIU-DCEQETOYSA-N. The full InChI is InChI=1S/C26H33NO6S/c1-19(20-12-8-6-9-13-20)27-18-26(5,24(29)33-25(2,3)4)22(23(27)28)16-17-32-34(30,31)21-14-10-7-11-15-21/h6-15,19,22H,16-18H2,1-5H3/t19-,22?,26-/m1/s1.
What are the key properties of tert-butyl (3S)-4-[2-(benzenesulfonyloxy)ethyl]-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate?
tert-butyl (3S)-4-[2-(benzenesulfonyloxy)ethyl]-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate has a molecular weight of 487.62 g/mol, XLogP of 4.35, 8 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-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 87359700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).