3-[[1-benzyl-4-(hydroxymethyl)-4-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidin-3-yl]methyl]benzoic acid

C28H31NO6S — CID 174766008

IUPAC3-[[1-benzyl-4-(hydroxymethyl)-4-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidin-3-yl]methyl]benzoic acid
SMILESCc1ccc(S(=O)(=O)OCC2(CO)CN(Cc3ccccc3)CC2Cc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C28H31NO6S/c1-21-10-12-26(13-11-21)36(33,34)35-20-28(19-30)18-29(16-22-6-3-2-4-7-22)17-25(28)15-23-8-5-9-24(14-23)27(31)32/h2-14,25,30H,15-20H2,1H3,(H,31,32)
InChIKeyONLHBOWIEQROFW-UHFFFAOYSA-N
MW509.62 g/mol
LogP3.75
Rot. Bonds10

About 3-[[1-benzyl-4-(hydroxymethyl)-4-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidin-3-yl]methyl]benzoic acid

3-[[1-benzyl-4-(hydroxymethyl)-4-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidin-3-yl]methyl]benzoic acid (PubChem CID 174766008) has the molecular formula C28H31NO6S and a molecular weight of 509.62 g/mol. Its IUPAC name is 3-[[1-benzyl-4-(hydroxymethyl)-4-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[1-benzyl-4-(hydroxymethyl)-4-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidin-3-yl]methyl]benzoic acid
PubChem CID174766008
Molecular FormulaC28H31NO6S
Molecular Weight509.62 g/mol
Exact Mass509.19
IUPAC Name3-[[1-benzyl-4-(hydroxymethyl)-4-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidin-3-yl]methyl]benzoic acid
SMILESCc1ccc(S(=O)(=O)OCC2(CO)CN(Cc3ccccc3)CC2Cc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C28H31NO6S/c1-21-10-12-26(13-11-21)36(33,34)35-20-28(19-30)18-29(16-22-6-3-2-4-7-22)17-25(28)15-23-8-5-9-24(14-23)27(31)32/h2-14,25,30H,15-20H2,1H3,(H,31,32)
InChIKeyONLHBOWIEQROFW-UHFFFAOYSA-N
XLogP3.75
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.62
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-1-benzyl-4,4-difluoropyrrolidin-3-yl] 4-methylbenzenesulfonate
CID 125492485
[(3S,4S)-1-benzyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-3-yl] 4-methylbenzenesulfonate
CID 98044880
[(1S,2S)-2-(benzoyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclopropyl]methyl benzoate
CID 11799379
[(1R,2S)-2-(benzoyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclopropyl]methyl benzoate
CID 10719995
N,N-dibenzyl-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 43918944
3-[[[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]carbamoylamino]methyl]benzoic acid
CID 146137624
3-[[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methyl]benzoic acid
CID 122028806
3-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid
CID 130297123
3-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]benzoic acid
CID 114777343
3-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]benzoic acid
CID 40801162
4-[[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]methyl]benzoic acid
CID 56758982
[1-benzyl-4-(hydroxymethyl)-4-methylpyrrolidin-3-yl]methanol
CID 130151390

Frequently Asked Questions

What is the IUPAC name of 3-[[1-benzyl-4-(hydroxymethyl)-4-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidin-3-yl]methyl]benzoic acid?
The IUPAC name of 3-[[1-benzyl-4-(hydroxymethyl)-4-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidin-3-yl]methyl]benzoic acid (CID 174766008) is 3-[[1-benzyl-4-(hydroxymethyl)-4-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[1-benzyl-4-(hydroxymethyl)-4-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[1-benzyl-4-(hydroxymethyl)-4-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidin-3-yl]methyl]benzoic acid is Cc1ccc(S(=O)(=O)OCC2(CO)CN(Cc3ccccc3)CC2Cc2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[[1-benzyl-4-(hydroxymethyl)-4-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidin-3-yl]methyl]benzoic acid?
The InChIKey is ONLHBOWIEQROFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO6S/c1-21-10-12-26(13-11-21)36(33,34)35-20-28(19-30)18-29(16-22-6-3-2-4-7-22)17-25(28)15-23-8-5-9-24(14-23)27(31)32/h2-14,25,30H,15-20H2,1H3,(H,31,32).
What are the key properties of 3-[[1-benzyl-4-(hydroxymethyl)-4-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidin-3-yl]methyl]benzoic acid?
3-[[1-benzyl-4-(hydroxymethyl)-4-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidin-3-yl]methyl]benzoic acid has a molecular weight of 509.62 g/mol, XLogP of 3.75, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-benzyl-4-(hydroxymethyl)-4-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 174766008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).