methyl 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate

C13H17NO5S — CID 79028511

IUPACmethyl 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC[C@H]1CO
InChIInChI=1S/C13H17NO5S/c1-19-13(16)11-6-2-3-7-12(11)20(17,18)14-8-4-5-10(14)9-15/h2-3,6-7,10,15H,4-5,8-9H2,1H3/t10-/m0/s1
InChIKeyCKZFIKDSLMGACP-JTQLQIEISA-N
MW299.35 g/mol
LogP0.62
Rot. Bonds4

About methyl 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate

methyl 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate (PubChem CID 79028511) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is methyl 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate
PubChem CID79028511
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Namemethyl 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC[C@H]1CO
InChIInChI=1S/C13H17NO5S/c1-19-13(16)11-6-2-3-7-12(11)20(17,18)14-8-4-5-10(14)9-15/h2-3,6-7,10,15H,4-5,8-9H2,1H3/t10-/m0/s1
InChIKeyCKZFIKDSLMGACP-JTQLQIEISA-N
XLogP0.62
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119991295
methyl 2-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119969576
methyl 3-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-2-methylbenzoate
CID 97002280
methyl 2-[2-(aminomethyl)-3-methylpiperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119984950
methyl 4-chloro-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 66261324
[1-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 61408875
2-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide
CID 61407406
methyl 3-[2-(hydroxymethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate
CID 43574438
[1-[[2-(methylamino)-3-pyridinyl]sulfonyl]pyrrolidin-2-yl]methanol
CID 55139274
[1-[[2-(ethylamino)-3-pyridinyl]sulfonyl]pyrrolidin-2-yl]methanol
CID 62157239
methyl 5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-1,3-thiazole-4-carboxylate
CID 113451637
methyl 2-(3-methylpyrrolidin-1-yl)sulfonylbenzoate
CID 113229712

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate (CID 79028511) is methyl 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate is COC(=O)c1ccccc1S(=O)(=O)N1CCC[C@H]1CO.
What is the InChIKey of methyl 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate?
The InChIKey is CKZFIKDSLMGACP-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17NO5S/c1-19-13(16)11-6-2-3-7-12(11)20(17,18)14-8-4-5-10(14)9-15/h2-3,6-7,10,15H,4-5,8-9H2,1H3/t10-/m0/s1.
What are the key properties of methyl 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate?
methyl 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate has a molecular weight of 299.35 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 79028511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).