ethyl (E)-2-[4-[(3R,4R)-1-benzyl-4-[4-[(E)-2-ethoxysulfonylethenyl]phenoxy]pyrrolidin-3-yl]oxyphenyl]ethenesulfonate

C31H35NO8S2 — CID 155535090

IUPACethyl (E)-2-[4-[(3R,4R)-1-benzyl-4-[4-[(E)-2-ethoxysulfonylethenyl]phenoxy]pyrrolidin-3-yl]oxyphenyl]ethenesulfonate
SMILESCCOS(=O)(=O)/C=C/c1ccc(O[C@@H]2CN(Cc3ccccc3)C[C@H]2Oc2ccc(/C=C/S(=O)(=O)OCC)cc2)cc1
InChIInChI=1S/C31H35NO8S2/c1-3-37-41(33,34)20-18-25-10-14-28(15-11-25)39-30-23-32(22-27-8-6-5-7-9-27)24-31(30)40-29-16-12-26(13-17-29)19-21-42(35,36)38-4-2/h5-21,30-31H,3-4,22-24H2,1-2H3/b20-18+,21-19+/t30-,31-/m1/s1
InChIKeyIOUNUJXZUMKRAG-NSIIJTINSA-N
MW613.75 g/mol
LogP5.07
Rot. Bonds14

About ethyl (E)-2-[4-[(3R,4R)-1-benzyl-4-[4-[(E)-2-ethoxysulfonylethenyl]phenoxy]pyrrolidin-3-yl]oxyphenyl]ethenesulfonate

ethyl (E)-2-[4-[(3R,4R)-1-benzyl-4-[4-[(E)-2-ethoxysulfonylethenyl]phenoxy]pyrrolidin-3-yl]oxyphenyl]ethenesulfonate (PubChem CID 155535090) has the molecular formula C31H35NO8S2 and a molecular weight of 613.75 g/mol. Its IUPAC name is ethyl (E)-2-[4-[(3R,4R)-1-benzyl-4-[4-[(E)-2-ethoxysulfonylethenyl]phenoxy]pyrrolidin-3-yl]oxyphenyl]ethenesulfonate.

Molecular Properties

Compound Nameethyl (E)-2-[4-[(3R,4R)-1-benzyl-4-[4-[(E)-2-ethoxysulfonylethenyl]phenoxy]pyrrolidin-3-yl]oxyphenyl]ethenesulfonate
PubChem CID155535090
Molecular FormulaC31H35NO8S2
Molecular Weight613.75 g/mol
Exact Mass613.18
IUPAC Nameethyl (E)-2-[4-[(3R,4R)-1-benzyl-4-[4-[(E)-2-ethoxysulfonylethenyl]phenoxy]pyrrolidin-3-yl]oxyphenyl]ethenesulfonate
SMILESCCOS(=O)(=O)/C=C/c1ccc(O[C@@H]2CN(Cc3ccccc3)C[C@H]2Oc2ccc(/C=C/S(=O)(=O)OCC)cc2)cc1
InChIInChI=1S/C31H35NO8S2/c1-3-37-41(33,34)20-18-25-10-14-28(15-11-25)39-30-23-32(22-27-8-6-5-7-9-27)24-31(30)40-29-16-12-26(13-17-29)19-21-42(35,36)38-4-2/h5-21,30-31H,3-4,22-24H2,1-2H3/b20-18+,21-19+/t30-,31-/m1/s1
InChIKeyIOUNUJXZUMKRAG-NSIIJTINSA-N
XLogP5.07
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.75
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2-[4-[(3R,4R)-4-[4-[(E)-2-ethoxysulfonylethenyl]phenoxy]-1-(4-phenoxybenzoyl)pyrrolidin-3-yl]oxyphenyl]ethenesulfonate
CID 155553560
(3R,4R)-1-benzyl-4-(4-methoxyphenoxy)pyrrolidin-3-ol
CID 13320244
ethyl 2-[4-[(3R,4R)-1-[2-[4-(4-bromophenoxy)anilino]-2-oxoacetyl]-4-[4-[(E)-2-ethoxysulfonylethenyl]phenoxy]pyrrolidin-3-yl]oxyphenyl]ethanesulfonate
CID 155534973
[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl] methanesulfonate
CID 90273982
1-benzylazetidine-3-sulfonamide
CID 137403810
[(3S,4S)-1-benzyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-3-yl] 4-methylbenzenesulfonate
CID 98044880
1-benzyl-5-[(E)-2-(4-ethoxyphenyl)ethenyl]pyrrolidin-2-one
CID 132510409
(3R,4R)-1-benzyl-3,4-dioctadecoxypyrrolidine
CID 86682221
(1-benzyl-4-hydroxypyrrolidin-3-yl) acetate
CID 139629969
ethyl (4R)-1-benzyl-4-methylpyrrolidine-3-carboxylate
CID 145004626
(E)-N-(1-benzylpiperidin-4-yl)-2-(4-methylphenyl)ethenesulfonamide
CID 134025652
(3S,5R)-1-benzyl-3,5-dimethylpiperidin-4-amine
CID 92979356

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-[4-[(3R,4R)-1-benzyl-4-[4-[(E)-2-ethoxysulfonylethenyl]phenoxy]pyrrolidin-3-yl]oxyphenyl]ethenesulfonate?
The IUPAC name of ethyl (E)-2-[4-[(3R,4R)-1-benzyl-4-[4-[(E)-2-ethoxysulfonylethenyl]phenoxy]pyrrolidin-3-yl]oxyphenyl]ethenesulfonate (CID 155535090) is ethyl (E)-2-[4-[(3R,4R)-1-benzyl-4-[4-[(E)-2-ethoxysulfonylethenyl]phenoxy]pyrrolidin-3-yl]oxyphenyl]ethenesulfonate.
What is the SMILES notation for ethyl (E)-2-[4-[(3R,4R)-1-benzyl-4-[4-[(E)-2-ethoxysulfonylethenyl]phenoxy]pyrrolidin-3-yl]oxyphenyl]ethenesulfonate?
The canonical SMILES for ethyl (E)-2-[4-[(3R,4R)-1-benzyl-4-[4-[(E)-2-ethoxysulfonylethenyl]phenoxy]pyrrolidin-3-yl]oxyphenyl]ethenesulfonate is CCOS(=O)(=O)/C=C/c1ccc(O[C@@H]2CN(Cc3ccccc3)C[C@H]2Oc2ccc(/C=C/S(=O)(=O)OCC)cc2)cc1.
What is the InChIKey of ethyl (E)-2-[4-[(3R,4R)-1-benzyl-4-[4-[(E)-2-ethoxysulfonylethenyl]phenoxy]pyrrolidin-3-yl]oxyphenyl]ethenesulfonate?
The InChIKey is IOUNUJXZUMKRAG-NSIIJTINSA-N. The full InChI is InChI=1S/C31H35NO8S2/c1-3-37-41(33,34)20-18-25-10-14-28(15-11-25)39-30-23-32(22-27-8-6-5-7-9-27)24-31(30)40-29-16-12-26(13-17-29)19-21-42(35,36)38-4-2/h5-21,30-31H,3-4,22-24H2,1-2H3/b20-18+,21-19+/t30-,31-/m1/s1.
What are the key properties of ethyl (E)-2-[4-[(3R,4R)-1-benzyl-4-[4-[(E)-2-ethoxysulfonylethenyl]phenoxy]pyrrolidin-3-yl]oxyphenyl]ethenesulfonate?
ethyl (E)-2-[4-[(3R,4R)-1-benzyl-4-[4-[(E)-2-ethoxysulfonylethenyl]phenoxy]pyrrolidin-3-yl]oxyphenyl]ethenesulfonate has a molecular weight of 613.75 g/mol, XLogP of 5.07, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-[4-[(3R,4R)-1-benzyl-4-[4-[(E)-2-ethoxysulfonylethenyl]phenoxy]pyrrolidin-3-yl]oxyphenyl]ethenesulfonate is sourced from PubChem (CID 155535090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).