methyl (2S)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-1-ium-1-carboxylate

C14H20NO5S+ — CID 57028097

IUPACmethyl (2S)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-1-ium-1-carboxylate
SMILESCOC(=O)[N+]1(S(=O)(=O)c2ccc(C)cc2)CCC[C@H]1CO
InChIInChI=1S/C14H20NO5S/c1-11-5-7-13(8-6-11)21(18,19)15(14(17)20-2)9-3-4-12(15)10-16/h5-8,12,16H,3-4,9-10H2,1-2H3/q+1/t12-,15?/m0/s1
InChIKeyVLHIIOJOXUPZSQ-SFVWDYPZSA-N
MW314.38 g/mol
LogP1.42
Rot. Bonds3

About methyl (2S)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-1-ium-1-carboxylate

methyl (2S)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-1-ium-1-carboxylate (PubChem CID 57028097) has the molecular formula C14H20NO5S+ and a molecular weight of 314.38 g/mol. Its IUPAC name is methyl (2S)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-1-ium-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-1-ium-1-carboxylate
PubChem CID57028097
Molecular FormulaC14H20NO5S+
Molecular Weight314.38 g/mol
Exact Mass314.11
IUPAC Namemethyl (2S)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-1-ium-1-carboxylate
SMILESCOC(=O)[N+]1(S(=O)(=O)c2ccc(C)cc2)CCC[C@H]1CO
InChIInChI=1S/C14H20NO5S/c1-11-5-7-13(8-6-11)21(18,19)15(14(17)20-2)9-3-4-12(15)10-16/h5-8,12,16H,3-4,9-10H2,1-2H3/q+1/t12-,15?/m0/s1
InChIKeyVLHIIOJOXUPZSQ-SFVWDYPZSA-N
XLogP1.42
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1,1-bis-(4-methylphenyl)sulfonyl-5,9,13-triaza-1-azoniacyclohexadecane
CID 70112849
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
N-(cycloheptylmethyl)-4-methylbenzenesulfonamide
CID 134942537
(4-methylphenyl)sulfonyl 2-hydroxyacetate
CID 154101157
trans-dimethyl (1S,2S)-4-(4-methylphenyl)sulfonyloxycyclopentane-1,2-dicarboxylate
CID 134880852
[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]methanol;bis(4-methylbenzenesulfonic acid)
CID 86755706
1-O'-tert-butyl 1-O-methyl (1S,2R,4S)-2-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-1-ium-1,1-dicarboxylate
CID 57252749
1-O'-tert-butyl 1-O-methyl (1S,2R,4R)-2-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-1-ium-1,1-dicarboxylate
CID 57065473
methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
CID 11609299
[(1R,4S)-4-[(4-methylphenyl)sulfonylcarbamoyloxy]cyclohex-2-en-1-yl] N-(4-methylphenyl)sulfonylcarbamate
CID 11005717
1-[[(1S,2R)-2-methoxycyclohexyl]methylsulfonyl]-4-methylbenzene
CID 11781005
1-[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-3-(4-methylphenyl)sulfonylurea
CID 916360

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-1-ium-1-carboxylate?
The IUPAC name of methyl (2S)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-1-ium-1-carboxylate (CID 57028097) is methyl (2S)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-1-ium-1-carboxylate.
What is the SMILES notation for methyl (2S)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-1-ium-1-carboxylate?
The canonical SMILES for methyl (2S)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-1-ium-1-carboxylate is COC(=O)[N+]1(S(=O)(=O)c2ccc(C)cc2)CCC[C@H]1CO.
What is the InChIKey of methyl (2S)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-1-ium-1-carboxylate?
The InChIKey is VLHIIOJOXUPZSQ-SFVWDYPZSA-N. The full InChI is InChI=1S/C14H20NO5S/c1-11-5-7-13(8-6-11)21(18,19)15(14(17)20-2)9-3-4-12(15)10-16/h5-8,12,16H,3-4,9-10H2,1-2H3/q+1/t12-,15?/m0/s1.
What are the key properties of methyl (2S)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-1-ium-1-carboxylate?
methyl (2S)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-1-ium-1-carboxylate has a molecular weight of 314.38 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-1-ium-1-carboxylate is sourced from PubChem (CID 57028097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).