methyl 3-[[(3R)-3-aminopyrrolidin-1-yl]sulfonylmethyl]benzoate

C13H18N2O4S — CID 115301822

IUPACmethyl 3-[[(3R)-3-aminopyrrolidin-1-yl]sulfonylmethyl]benzoate
SMILESCOC(=O)c1cccc(CS(=O)(=O)N2CC[C@@H](N)C2)c1
InChIInChI=1S/C13H18N2O4S/c1-19-13(16)11-4-2-3-10(7-11)9-20(17,18)15-6-5-12(14)8-15/h2-4,7,12H,5-6,8-9,14H2,1H3/t12-/m1/s1
InChIKeyFOFOIVWRZUQUTJ-GFCCVEGCSA-N
MW298.36 g/mol
LogP0.34
Rot. Bonds4

About methyl 3-[[(3R)-3-aminopyrrolidin-1-yl]sulfonylmethyl]benzoate

methyl 3-[[(3R)-3-aminopyrrolidin-1-yl]sulfonylmethyl]benzoate (PubChem CID 115301822) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is methyl 3-[[(3R)-3-aminopyrrolidin-1-yl]sulfonylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(3R)-3-aminopyrrolidin-1-yl]sulfonylmethyl]benzoate
PubChem CID115301822
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Namemethyl 3-[[(3R)-3-aminopyrrolidin-1-yl]sulfonylmethyl]benzoate
SMILESCOC(=O)c1cccc(CS(=O)(=O)N2CC[C@@H](N)C2)c1
InChIInChI=1S/C13H18N2O4S/c1-19-13(16)11-4-2-3-10(7-11)9-20(17,18)15-6-5-12(14)8-15/h2-4,7,12H,5-6,8-9,14H2,1H3/t12-/m1/s1
InChIKeyFOFOIVWRZUQUTJ-GFCCVEGCSA-N
XLogP0.34
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[(3R)-3-aminopyrrolidin-1-yl]sulfonylmethyl]benzoate;hydrochloride
CID 119962906
methyl 3-[(4-aminopiperidin-1-yl)sulfonylmethyl]benzoate
CID 43556348
methyl 3-[[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoate
CID 62370442
3-[(3-aminopyrrolidin-1-yl)sulfonylmethyl]benzoic acid
CID 62067855
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
methyl 3-[(4-pyrrolidin-2-ylpiperidin-1-yl)sulfonylmethyl]benzoate;hydrochloride
CID 120714285
methyl 3-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylmethyl]benzoate
CID 120778026
methyl 3-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonylmethyl]benzoate
CID 120765840
methyl 3-[[1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate
CID 43909281
3-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid
CID 114797281

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3R)-3-aminopyrrolidin-1-yl]sulfonylmethyl]benzoate?
The IUPAC name of methyl 3-[[(3R)-3-aminopyrrolidin-1-yl]sulfonylmethyl]benzoate (CID 115301822) is methyl 3-[[(3R)-3-aminopyrrolidin-1-yl]sulfonylmethyl]benzoate.
What is the SMILES notation for methyl 3-[[(3R)-3-aminopyrrolidin-1-yl]sulfonylmethyl]benzoate?
The canonical SMILES for methyl 3-[[(3R)-3-aminopyrrolidin-1-yl]sulfonylmethyl]benzoate is COC(=O)c1cccc(CS(=O)(=O)N2CC[C@@H](N)C2)c1.
What is the InChIKey of methyl 3-[[(3R)-3-aminopyrrolidin-1-yl]sulfonylmethyl]benzoate?
The InChIKey is FOFOIVWRZUQUTJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-19-13(16)11-4-2-3-10(7-11)9-20(17,18)15-6-5-12(14)8-15/h2-4,7,12H,5-6,8-9,14H2,1H3/t12-/m1/s1.
What are the key properties of methyl 3-[[(3R)-3-aminopyrrolidin-1-yl]sulfonylmethyl]benzoate?
methyl 3-[[(3R)-3-aminopyrrolidin-1-yl]sulfonylmethyl]benzoate has a molecular weight of 298.36 g/mol, XLogP of 0.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(3R)-3-aminopyrrolidin-1-yl]sulfonylmethyl]benzoate is sourced from PubChem (CID 115301822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).