ethyl (3S,4R)-4-[(E)-2-(benzenesulfonyl)ethenyl]-1-benzylpyrrolidine-3-carboxylate

C22H25NO4S — CID 135023494

IUPACethyl (3S,4R)-4-[(E)-2-(benzenesulfonyl)ethenyl]-1-benzylpyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H25NO4S/c1-2-27-22(24)21-17-23(15-18-9-5-3-6-10-18)16-19(21)13-14-28(25,26)20-11-7-4-8-12-20/h3-14,19,21H,2,15-17H2,1H3/b14-13+/t19-,21-/m1/s1
InChIKeyFRXHYHBYUSNPNM-OQPAMZIISA-N
MW399.51 g/mol
LogP3.29
Rot. Bonds7

About ethyl (3S,4R)-4-[(E)-2-(benzenesulfonyl)ethenyl]-1-benzylpyrrolidine-3-carboxylate

ethyl (3S,4R)-4-[(E)-2-(benzenesulfonyl)ethenyl]-1-benzylpyrrolidine-3-carboxylate (PubChem CID 135023494) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is ethyl (3S,4R)-4-[(E)-2-(benzenesulfonyl)ethenyl]-1-benzylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R)-4-[(E)-2-(benzenesulfonyl)ethenyl]-1-benzylpyrrolidine-3-carboxylate
PubChem CID135023494
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Nameethyl (3S,4R)-4-[(E)-2-(benzenesulfonyl)ethenyl]-1-benzylpyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H25NO4S/c1-2-27-22(24)21-17-23(15-18-9-5-3-6-10-18)16-19(21)13-14-28(25,26)20-11-7-4-8-12-20/h3-14,19,21H,2,15-17H2,1H3/b14-13+/t19-,21-/m1/s1
InChIKeyFRXHYHBYUSNPNM-OQPAMZIISA-N
XLogP3.29
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R)-4-[(E)-2-(benzenesulfonyl)ethenyl]-1-benzylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3S,4R)-4-[(E)-2-(benzenesulfonyl)ethenyl]-1-benzylpyrrolidine-3-carboxylate (CID 135023494) is ethyl (3S,4R)-4-[(E)-2-(benzenesulfonyl)ethenyl]-1-benzylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3S,4R)-4-[(E)-2-(benzenesulfonyl)ethenyl]-1-benzylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3S,4R)-4-[(E)-2-(benzenesulfonyl)ethenyl]-1-benzylpyrrolidine-3-carboxylate is CCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1/C=C/S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl (3S,4R)-4-[(E)-2-(benzenesulfonyl)ethenyl]-1-benzylpyrrolidine-3-carboxylate?
The InChIKey is FRXHYHBYUSNPNM-OQPAMZIISA-N. The full InChI is InChI=1S/C22H25NO4S/c1-2-27-22(24)21-17-23(15-18-9-5-3-6-10-18)16-19(21)13-14-28(25,26)20-11-7-4-8-12-20/h3-14,19,21H,2,15-17H2,1H3/b14-13+/t19-,21-/m1/s1.
What are the key properties of ethyl (3S,4R)-4-[(E)-2-(benzenesulfonyl)ethenyl]-1-benzylpyrrolidine-3-carboxylate?
ethyl (3S,4R)-4-[(E)-2-(benzenesulfonyl)ethenyl]-1-benzylpyrrolidine-3-carboxylate has a molecular weight of 399.51 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R)-4-[(E)-2-(benzenesulfonyl)ethenyl]-1-benzylpyrrolidine-3-carboxylate is sourced from PubChem (CID 135023494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).