3-[[(3R)-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]methyl]benzoic acid

C15H21NO4S — CID 97121773

IUPAC3-[[(3R)-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]methyl]benzoic acid
SMILESCS(=O)(=O)CCN1CC[C@@H](Cc2cccc(C(=O)O)c2)C1
InChIInChI=1S/C15H21NO4S/c1-21(19,20)8-7-16-6-5-13(11-16)9-12-3-2-4-14(10-12)15(17)18/h2-4,10,13H,5-9,11H2,1H3,(H,17,18)/t13-/m0/s1
InChIKeyQOAQVQBKIKXNRF-ZDUSSCGKSA-N
MW311.40 g/mol
LogP1.29
Rot. Bonds6

About 3-[[(3R)-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]methyl]benzoic acid

3-[[(3R)-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]methyl]benzoic acid (PubChem CID 97121773) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 3-[[(3R)-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(3R)-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]methyl]benzoic acid
PubChem CID97121773
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name3-[[(3R)-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]methyl]benzoic acid
SMILESCS(=O)(=O)CCN1CC[C@@H](Cc2cccc(C(=O)O)c2)C1
InChIInChI=1S/C15H21NO4S/c1-21(19,20)8-7-16-6-5-13(11-16)9-12-3-2-4-14(10-12)15(17)18/h2-4,10,13H,5-9,11H2,1H3,(H,17,18)/t13-/m0/s1
InChIKeyQOAQVQBKIKXNRF-ZDUSSCGKSA-N
XLogP1.29
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[1-[3-(dimethylsulfamoyl)propyl]pyrrolidin-3-yl]methyl]benzoic acid
CID 72896647
[4-[[1-(2-methylsulfonylethyl)pyrrolidin-3-yl]methyl]phenyl]methanol
CID 86283431
3-[[(3S)-1-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 95729628
3-[[(3S)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]methyl]benzoic acid
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3-[[(3S)-1-piperidin-1-ylsulfonylpyrrolidin-3-yl]methyl]benzoic acid
CID 97131866
3-[[1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]benzoic acid
CID 56884257
1-[3-[(1-methylpyrrolidin-3-yl)methyl]phenyl]ethanone
CID 105471558
3-[(1-butanoylpyrrolidin-3-yl)methyl]benzoic acid
CID 56904595
3-[[(3S)-1-morpholin-4-ylsulfonylpyrrolidin-3-yl]methyl]benzoic acid
CID 95710589
3-[(1-morpholin-4-ylsulfonylpyrrolidin-3-yl)methyl]benzoic acid
CID 56886483
3-[[(3S)-1-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methyl]benzoic acid
CID 95727767
3-[[(3S)-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidin-3-yl]methyl]benzamide
CID 95717628

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]methyl]benzoic acid?
The IUPAC name of 3-[[(3R)-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]methyl]benzoic acid (CID 97121773) is 3-[[(3R)-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[(3R)-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[(3R)-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]methyl]benzoic acid is CS(=O)(=O)CCN1CC[C@@H](Cc2cccc(C(=O)O)c2)C1.
What is the InChIKey of 3-[[(3R)-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]methyl]benzoic acid?
The InChIKey is QOAQVQBKIKXNRF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-21(19,20)8-7-16-6-5-13(11-16)9-12-3-2-4-14(10-12)15(17)18/h2-4,10,13H,5-9,11H2,1H3,(H,17,18)/t13-/m0/s1.
What are the key properties of 3-[[(3R)-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]methyl]benzoic acid?
3-[[(3R)-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]methyl]benzoic acid has a molecular weight of 311.40 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 97121773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).