methyl 3-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-methylamino]propanoate

C11H23N3O4S — CID 120777156

IUPACmethyl 3-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)N1CCC(C)(CN)C1
InChIInChI=1S/C11H23N3O4S/c1-11(8-12)5-7-14(9-11)19(16,17)13(2)6-4-10(15)18-3/h4-9,12H2,1-3H3
InChIKeyBBYUTEHSAHRIPE-UHFFFAOYSA-N
MW293.39 g/mol
LogP-0.60
Rot. Bonds6

About methyl 3-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-methylamino]propanoate

methyl 3-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-methylamino]propanoate (PubChem CID 120777156) has the molecular formula C11H23N3O4S and a molecular weight of 293.39 g/mol. Its IUPAC name is methyl 3-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-methylamino]propanoate
PubChem CID120777156
Molecular FormulaC11H23N3O4S
Molecular Weight293.39 g/mol
Exact Mass293.14
IUPAC Namemethyl 3-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)N1CCC(C)(CN)C1
InChIInChI=1S/C11H23N3O4S/c1-11(8-12)5-7-14(9-11)19(16,17)13(2)6-4-10(15)18-3/h4-9,12H2,1-3H3
InChIKeyBBYUTEHSAHRIPE-UHFFFAOYSA-N
XLogP-0.60
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(4-hydroxy-4-methylpiperidin-1-yl)sulfonyl-methylamino]propanoate
CID 81096925
methyl 3-[(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-methylamino]propanoate
CID 120778948
3-(aminomethyl)-N-ethyl-N,3-dimethylpyrrolidine-1-sulfonamide
CID 120778042
methyl 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl-methylamino]propanoate
CID 107271341
3-(aminomethyl)-N,3-dimethyl-N-(2-methylpropyl)pyrrolidine-1-sulfonamide
CID 120777914
methyl 3-[(1,4-dimethylpiperidin-4-yl)methylsulfamoyl-methylamino]propanoate
CID 107163159
3-(aminomethyl)-N,N-bis(2-methoxyethyl)-3-methylpyrrolidine-1-sulfonamide;hydrochloride
CID 120778283
3-(aminomethyl)-N,3-dimethyl-N-propan-2-ylpyrrolidine-1-sulfonamide
CID 120777988
methyl 3-[(3-cyclopropyl-3-hydroxyazetidin-1-yl)sulfonyl-methylamino]propanoate
CID 102685193
methyl 3-[methyl-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]amino]propanoate
CID 106313446
methyl 4-[methyl(morpholin-4-ylsulfonyl)amino]butanoate
CID 54940579
3-(aminomethyl)-N-ethyl-3-methylpyrrolidine-1-sulfonamide
CID 120777734

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-methylamino]propanoate?
The IUPAC name of methyl 3-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-methylamino]propanoate (CID 120777156) is methyl 3-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-methylamino]propanoate.
What is the SMILES notation for methyl 3-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-methylamino]propanoate?
The canonical SMILES for methyl 3-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-methylamino]propanoate is COC(=O)CCN(C)S(=O)(=O)N1CCC(C)(CN)C1.
What is the InChIKey of methyl 3-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-methylamino]propanoate?
The InChIKey is BBYUTEHSAHRIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O4S/c1-11(8-12)5-7-14(9-11)19(16,17)13(2)6-4-10(15)18-3/h4-9,12H2,1-3H3.
What are the key properties of methyl 3-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-methylamino]propanoate?
methyl 3-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-methylamino]propanoate has a molecular weight of 293.39 g/mol, XLogP of -0.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-methylamino]propanoate is sourced from PubChem (CID 120777156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).