3-[[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid

C14H19NO5S — CID 64570843

IUPAC3-[[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid
SMILESCOCC1CCN(S(=O)(=O)Cc2cccc(C(=O)O)c2)C1
InChIInChI=1S/C14H19NO5S/c1-20-9-12-5-6-15(8-12)21(18,19)10-11-3-2-4-13(7-11)14(16)17/h2-4,7,12H,5-6,8-10H2,1H3,(H,16,17)
InChIKeyPLNVEZNIYPPUPL-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.18
Rot. Bonds6

About 3-[[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid

3-[[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid (PubChem CID 64570843) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 3-[[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid
PubChem CID64570843
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name3-[[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid
SMILESCOCC1CCN(S(=O)(=O)Cc2cccc(C(=O)O)c2)C1
InChIInChI=1S/C14H19NO5S/c1-20-9-12-5-6-15(8-12)21(18,19)10-11-3-2-4-13(7-11)14(16)17/h2-4,7,12H,5-6,8-10H2,1H3,(H,16,17)
InChIKeyPLNVEZNIYPPUPL-UHFFFAOYSA-N
XLogP1.18
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid
CID 114797281
3-[(3-aminopyrrolidin-1-yl)sulfonylmethyl]benzoic acid
CID 62067855
methyl 3-[[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoate
CID 62370442
3-[[3-(hydroxymethyl)piperidin-1-yl]sulfonylmethyl]benzoic acid
CID 43590279
3-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid
CID 115965126
methyl 3-[[(3R)-3-aminopyrrolidin-1-yl]sulfonylmethyl]benzoate
CID 115301822
methyl 3-[[(3R)-3-aminopyrrolidin-1-yl]sulfonylmethyl]benzoate;hydrochloride
CID 119962906
1-[(3-fluorophenyl)methylsulfonyl]-3-(methoxymethyl)piperidine
CID 121092351
3-[[3-(methoxymethyl)piperidin-1-yl]sulfonylmethyl]aniline
CID 106585690
3-[(2,6-dimethylmorpholin-4-yl)sulfonylmethyl]benzoic acid
CID 43362418
methyl 3-[(4-aminopiperidin-1-yl)sulfonylmethyl]benzoate
CID 43556348
methyl 3-[[4-(aminomethyl)piperidin-1-yl]sulfonylmethyl]benzoate;hydrochloride
CID 119964023

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid?
The IUPAC name of 3-[[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid (CID 64570843) is 3-[[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid.
What is the SMILES notation for 3-[[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid?
The canonical SMILES for 3-[[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid is COCC1CCN(S(=O)(=O)Cc2cccc(C(=O)O)c2)C1.
What is the InChIKey of 3-[[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid?
The InChIKey is PLNVEZNIYPPUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-20-9-12-5-6-15(8-12)21(18,19)10-11-3-2-4-13(7-11)14(16)17/h2-4,7,12H,5-6,8-10H2,1H3,(H,16,17).
What are the key properties of 3-[[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid?
3-[[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid has a molecular weight of 313.38 g/mol, XLogP of 1.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid is sourced from PubChem (CID 64570843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).