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

C13H19ClN2O4S — CID 119962906

IUPACmethyl 3-[[(3R)-3-aminopyrrolidin-1-yl]sulfonylmethyl]benzoate;hydrochloride
SMILESCOC(=O)c1cccc(CS(=O)(=O)N2CC[C@@H](N)C2)c1.Cl
InChIInChI=1S/C13H18N2O4S.ClH/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;1H/t12-;/m1./s1
InChIKeyMTGRRZFPPOMJGU-UTONKHPSSA-N
MW334.83 g/mol
LogP0.76
Rot. Bonds4

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

methyl 3-[[(3R)-3-aminopyrrolidin-1-yl]sulfonylmethyl]benzoate;hydrochloride (PubChem CID 119962906) has the molecular formula C13H19ClN2O4S and a molecular weight of 334.83 g/mol. Its IUPAC name is methyl 3-[[(3R)-3-aminopyrrolidin-1-yl]sulfonylmethyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[[(3R)-3-aminopyrrolidin-1-yl]sulfonylmethyl]benzoate;hydrochloride
PubChem CID119962906
Molecular FormulaC13H19ClN2O4S
Molecular Weight334.83 g/mol
Exact Mass334.08
IUPAC Namemethyl 3-[[(3R)-3-aminopyrrolidin-1-yl]sulfonylmethyl]benzoate;hydrochloride
SMILESCOC(=O)c1cccc(CS(=O)(=O)N2CC[C@@H](N)C2)c1.Cl
InChIInChI=1S/C13H18N2O4S.ClH/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;1H/t12-;/m1./s1
InChIKeyMTGRRZFPPOMJGU-UTONKHPSSA-N
XLogP0.76
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.83
LogP ≤ 50.76
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-[(4-aminopiperidin-1-yl)sulfonylmethyl]benzoate
CID 43556348
methyl 3-[[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoate
CID 62370442
methyl 3-[[4-(aminomethyl)piperidin-1-yl]sulfonylmethyl]benzoate;hydrochloride
CID 119964023
3-[(3-aminopyrrolidin-1-yl)sulfonylmethyl]benzoic acid
CID 62067855
methyl 3-[[4-(ethylaminomethyl)piperidin-1-yl]sulfonylmethyl]benzoate;hydrochloride
CID 119990768
methyl 3-[(4-pyrrolidin-2-ylpiperidin-1-yl)sulfonylmethyl]benzoate;hydrochloride
CID 120714285
3-[[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid
CID 64570843
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
1-[(3-methylphenyl)methylsulfonyl]piperidin-3-amine;hydrochloride
CID 119959520
methyl 3-[[1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate
CID 43909281

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3R)-3-aminopyrrolidin-1-yl]sulfonylmethyl]benzoate;hydrochloride?
The IUPAC name of methyl 3-[[(3R)-3-aminopyrrolidin-1-yl]sulfonylmethyl]benzoate;hydrochloride (CID 119962906) is methyl 3-[[(3R)-3-aminopyrrolidin-1-yl]sulfonylmethyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 3-[[(3R)-3-aminopyrrolidin-1-yl]sulfonylmethyl]benzoate;hydrochloride?
The canonical SMILES for methyl 3-[[(3R)-3-aminopyrrolidin-1-yl]sulfonylmethyl]benzoate;hydrochloride is COC(=O)c1cccc(CS(=O)(=O)N2CC[C@@H](N)C2)c1.Cl.
What is the InChIKey of methyl 3-[[(3R)-3-aminopyrrolidin-1-yl]sulfonylmethyl]benzoate;hydrochloride?
The InChIKey is MTGRRZFPPOMJGU-UTONKHPSSA-N. The full InChI is InChI=1S/C13H18N2O4S.ClH/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;1H/t12-;/m1./s1.
What are the key properties of methyl 3-[[(3R)-3-aminopyrrolidin-1-yl]sulfonylmethyl]benzoate;hydrochloride?
methyl 3-[[(3R)-3-aminopyrrolidin-1-yl]sulfonylmethyl]benzoate;hydrochloride has a molecular weight of 334.83 g/mol, XLogP of 0.76, 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;hydrochloride is sourced from PubChem (CID 119962906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).