methyl 3-[[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoate

C14H19NO5S — CID 62370442

IUPACmethyl 3-[[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoate
SMILESCOC(=O)c1cccc(CS(=O)(=O)N2CCC(CO)C2)c1
InChIInChI=1S/C14H19NO5S/c1-20-14(17)13-4-2-3-11(7-13)10-21(18,19)15-6-5-12(8-15)9-16/h2-4,7,12,16H,5-6,8-10H2,1H3
InChIKeyOYNHMPZUGHGHGA-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.62
Rot. Bonds5

About methyl 3-[[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoate

methyl 3-[[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoate (PubChem CID 62370442) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is methyl 3-[[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoate
PubChem CID62370442
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Namemethyl 3-[[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoate
SMILESCOC(=O)c1cccc(CS(=O)(=O)N2CCC(CO)C2)c1
InChIInChI=1S/C14H19NO5S/c1-20-14(17)13-4-2-3-11(7-13)10-21(18,19)15-6-5-12(8-15)9-16/h2-4,7,12,16H,5-6,8-10H2,1H3
InChIKeyOYNHMPZUGHGHGA-UHFFFAOYSA-N
XLogP0.62
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[(3R)-3-aminopyrrolidin-1-yl]sulfonylmethyl]benzoate
CID 115301822
methyl 3-[[(3R)-3-aminopyrrolidin-1-yl]sulfonylmethyl]benzoate;hydrochloride
CID 119962906
methyl 3-[(4-aminopiperidin-1-yl)sulfonylmethyl]benzoate
CID 43556348
methyl 3-[[4-(aminomethyl)piperidin-1-yl]sulfonylmethyl]benzoate;hydrochloride
CID 119964023
methyl 3-[[4-(ethylaminomethyl)piperidin-1-yl]sulfonylmethyl]benzoate;hydrochloride
CID 119990768
3-[[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid
CID 64570843
3-[[3-(hydroxymethyl)piperidin-1-yl]sulfonylmethyl]benzoic acid
CID 43590279
3-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid
CID 114797281
methyl 3-[(3R)-3-(hydroxymethyl)piperidin-1-yl]sulfonylbenzoate
CID 142526570
methyl 3-[(4-pyrrolidin-2-ylpiperidin-1-yl)sulfonylmethyl]benzoate;hydrochloride
CID 120714285
3-[(3-aminopyrrolidin-1-yl)sulfonylmethyl]benzoic acid
CID 62067855
methyl 3-[[1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate
CID 43909281

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoate?
The IUPAC name of methyl 3-[[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoate (CID 62370442) is methyl 3-[[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoate.
What is the SMILES notation for methyl 3-[[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoate?
The canonical SMILES for methyl 3-[[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoate is COC(=O)c1cccc(CS(=O)(=O)N2CCC(CO)C2)c1.
What is the InChIKey of methyl 3-[[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoate?
The InChIKey is OYNHMPZUGHGHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-20-14(17)13-4-2-3-11(7-13)10-21(18,19)15-6-5-12(8-15)9-16/h2-4,7,12,16H,5-6,8-10H2,1H3.
What are the key properties of methyl 3-[[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoate?
methyl 3-[[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoate has a molecular weight of 313.38 g/mol, XLogP of 0.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoate is sourced from PubChem (CID 62370442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).