methyl 3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-methylamino]propanoate

C10H20N2O5S — CID 103834182

IUPACmethyl 3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)N1CCC[C@H]1CO
InChIInChI=1S/C10H20N2O5S/c1-11(7-5-10(14)17-2)18(15,16)12-6-3-4-9(12)8-13/h9,13H,3-8H2,1-2H3/t9-/m0/s1
InChIKeyBZJLRAOESKMGCF-VIFPVBQESA-N
MW280.35 g/mol
LogP-0.82
Rot. Bonds6

About methyl 3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-methylamino]propanoate

methyl 3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-methylamino]propanoate (PubChem CID 103834182) has the molecular formula C10H20N2O5S and a molecular weight of 280.35 g/mol. Its IUPAC name is methyl 3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-methylamino]propanoate
PubChem CID103834182
Molecular FormulaC10H20N2O5S
Molecular Weight280.35 g/mol
Exact Mass280.11
IUPAC Namemethyl 3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)N1CCC[C@H]1CO
InChIInChI=1S/C10H20N2O5S/c1-11(7-5-10(14)17-2)18(15,16)12-6-3-4-9(12)8-13/h9,13H,3-8H2,1-2H3/t9-/m0/s1
InChIKeyBZJLRAOESKMGCF-VIFPVBQESA-N
XLogP-0.82
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 5-0.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-aminopropyl)-2-(hydroxymethyl)-N-methylazepane-1-sulfonamide
CID 116634407
methyl 3-[(3-cyclopropyl-3-hydroxyazetidin-1-yl)sulfonyl-methylamino]propanoate
CID 102685193
methyl 2-[2-(hydroxymethyl)azepan-1-yl]sulfonylacetate
CID 116636738
N-cyclohexyl-2-(hydroxymethyl)-N-methylpyrrolidine-1-sulfonamide
CID 61408756
methyl 3-[(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-methylamino]propanoate
CID 120778948
methyl 4-[methyl-(3-methylpiperidin-1-yl)sulfonylamino]butanoate
CID 54942769
methyl 3-[(4-hydroxy-4-methylpiperidin-1-yl)sulfonyl-methylamino]propanoate
CID 81096925
methyl 3-[[2-(hydroxymethyl)cyclopentyl]sulfamoyl-methylamino]propanoate
CID 113318668
methyl 3-[methyl(piperidin-1-ylsulfamoyl)amino]propanoate
CID 83004152
methyl 2-[1-(diethylsulfamoyl)piperidin-2-yl]acetate
CID 54899577
methyl 3-[dimethylsulfamoyl(methyl)amino]propanoate
CID 61072575
methyl 4-[methyl(morpholin-4-ylsulfonyl)amino]butanoate
CID 54940579

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-methylamino]propanoate?
The IUPAC name of methyl 3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-methylamino]propanoate (CID 103834182) is methyl 3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-methylamino]propanoate.
What is the SMILES notation for methyl 3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-methylamino]propanoate?
The canonical SMILES for methyl 3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-methylamino]propanoate is COC(=O)CCN(C)S(=O)(=O)N1CCC[C@H]1CO.
What is the InChIKey of methyl 3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-methylamino]propanoate?
The InChIKey is BZJLRAOESKMGCF-VIFPVBQESA-N. The full InChI is InChI=1S/C10H20N2O5S/c1-11(7-5-10(14)17-2)18(15,16)12-6-3-4-9(12)8-13/h9,13H,3-8H2,1-2H3/t9-/m0/s1.
What are the key properties of methyl 3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-methylamino]propanoate?
methyl 3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-methylamino]propanoate has a molecular weight of 280.35 g/mol, XLogP of -0.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-methylamino]propanoate is sourced from PubChem (CID 103834182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).