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

C26H33NO6S — CID 87604320

IUPACbutyl (3S)-4-[2-(benzenesulfonyloxy)ethyl]-3-methyl-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
SMILESCCCCOC(=O)[C@]1(C)CN(CCc2ccccc2)C(=O)C1CCOS(=O)(=O)c1ccccc1
InChIInChI=1S/C26H33NO6S/c1-3-4-18-32-25(29)26(2)20-27(17-15-21-11-7-5-8-12-21)24(28)23(26)16-19-33-34(30,31)22-13-9-6-10-14-22/h5-14,23H,3-4,15-20H2,1-2H3/t23?,26-/m1/s1
InChIKeyOMMDXRBECFPFFI-ANWICMFUSA-N
MW487.62 g/mol
LogP3.83
Rot. Bonds12

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

butyl (3S)-4-[2-(benzenesulfonyloxy)ethyl]-3-methyl-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate (PubChem CID 87604320) has the molecular formula C26H33NO6S and a molecular weight of 487.62 g/mol. Its IUPAC name is butyl (3S)-4-[2-(benzenesulfonyloxy)ethyl]-3-methyl-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namebutyl (3S)-4-[2-(benzenesulfonyloxy)ethyl]-3-methyl-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
PubChem CID87604320
Molecular FormulaC26H33NO6S
Molecular Weight487.62 g/mol
Exact Mass487.20
IUPAC Namebutyl (3S)-4-[2-(benzenesulfonyloxy)ethyl]-3-methyl-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
SMILESCCCCOC(=O)[C@]1(C)CN(CCc2ccccc2)C(=O)C1CCOS(=O)(=O)c1ccccc1
InChIInChI=1S/C26H33NO6S/c1-3-4-18-32-25(29)26(2)20-27(17-15-21-11-7-5-8-12-21)24(28)23(26)16-19-33-34(30,31)22-13-9-6-10-14-22/h5-14,23H,3-4,15-20H2,1-2H3/t23?,26-/m1/s1
InChIKeyOMMDXRBECFPFFI-ANWICMFUSA-N
XLogP3.83
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl (3S)-4-[2-(benzenesulfonyloxy)ethyl]-3-methyl-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate?
The IUPAC name of butyl (3S)-4-[2-(benzenesulfonyloxy)ethyl]-3-methyl-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate (CID 87604320) is butyl (3S)-4-[2-(benzenesulfonyloxy)ethyl]-3-methyl-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for butyl (3S)-4-[2-(benzenesulfonyloxy)ethyl]-3-methyl-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate?
The canonical SMILES for butyl (3S)-4-[2-(benzenesulfonyloxy)ethyl]-3-methyl-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate is CCCCOC(=O)[C@]1(C)CN(CCc2ccccc2)C(=O)C1CCOS(=O)(=O)c1ccccc1.
What is the InChIKey of butyl (3S)-4-[2-(benzenesulfonyloxy)ethyl]-3-methyl-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate?
The InChIKey is OMMDXRBECFPFFI-ANWICMFUSA-N. The full InChI is InChI=1S/C26H33NO6S/c1-3-4-18-32-25(29)26(2)20-27(17-15-21-11-7-5-8-12-21)24(28)23(26)16-19-33-34(30,31)22-13-9-6-10-14-22/h5-14,23H,3-4,15-20H2,1-2H3/t23?,26-/m1/s1.
What are the key properties of butyl (3S)-4-[2-(benzenesulfonyloxy)ethyl]-3-methyl-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate?
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, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (3S)-4-[2-(benzenesulfonyloxy)ethyl]-3-methyl-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 87604320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).