2-[2-(aminomethyl)-4-methoxypiperidin-1-yl]sulfonylpropanoic acid

C10H20N2O5S — CID 112622457

IUPAC2-[2-(aminomethyl)-4-methoxypiperidin-1-yl]sulfonylpropanoic acid
SMILESCOC1CCN(S(=O)(=O)C(C)C(=O)O)C(CN)C1
InChIInChI=1S/C10H20N2O5S/c1-7(10(13)14)18(15,16)12-4-3-9(17-2)5-8(12)6-11/h7-9H,3-6,11H2,1-2H3,(H,13,14)
InChIKeyGNTMGRUOTSYJFX-UHFFFAOYSA-N
MW280.35 g/mol
LogP-0.77
Rot. Bonds5

About 2-[2-(aminomethyl)-4-methoxypiperidin-1-yl]sulfonylpropanoic acid

2-[2-(aminomethyl)-4-methoxypiperidin-1-yl]sulfonylpropanoic acid (PubChem CID 112622457) has the molecular formula C10H20N2O5S and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-4-methoxypiperidin-1-yl]sulfonylpropanoic acid.

Molecular Properties

Compound Name2-[2-(aminomethyl)-4-methoxypiperidin-1-yl]sulfonylpropanoic acid
PubChem CID112622457
Molecular FormulaC10H20N2O5S
Molecular Weight280.35 g/mol
Exact Mass280.11
IUPAC Name2-[2-(aminomethyl)-4-methoxypiperidin-1-yl]sulfonylpropanoic acid
SMILESCOC1CCN(S(=O)(=O)C(C)C(=O)O)C(CN)C1
InChIInChI=1S/C10H20N2O5S/c1-7(10(13)14)18(15,16)12-4-3-9(17-2)5-8(12)6-11/h7-9H,3-6,11H2,1-2H3,(H,13,14)
InChIKeyGNTMGRUOTSYJFX-UHFFFAOYSA-N
XLogP-0.77
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(aminomethyl)-4-methoxypiperidin-1-yl]sulfonylbutanenitrile
CID 112622473
[4-methoxy-1-(2-methoxyethylsulfonyl)piperidin-2-yl]methanamine
CID 112622474
[4-methoxy-1-(1H-pyrrol-3-ylsulfonyl)piperidin-2-yl]methanamine
CID 112622437
1-[2-(aminomethyl)-4-methoxypiperidin-1-yl]ethanone
CID 112622267
2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpropanoic acid
CID 107215353
[3-[2-(aminomethyl)-4-methoxypiperidin-1-yl]sulfonylpiperidin-1-yl]-cyclopentylmethanone
CID 120876158
methyl 3-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-2-methylpropanoate
CID 112622716
[4-methoxy-1-[(E)-2-phenylethenyl]sulfonylpiperidin-2-yl]methanamine
CID 115963517
2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonylpropanoic acid
CID 102778344
[1-(4-butan-2-ylphenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine
CID 120718960
1-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-3-methylbut-2-en-1-one
CID 112622168
[1-(2,6-dichlorophenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine;hydrochloride
CID 120718815

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-4-methoxypiperidin-1-yl]sulfonylpropanoic acid?
The IUPAC name of 2-[2-(aminomethyl)-4-methoxypiperidin-1-yl]sulfonylpropanoic acid (CID 112622457) is 2-[2-(aminomethyl)-4-methoxypiperidin-1-yl]sulfonylpropanoic acid.
What is the SMILES notation for 2-[2-(aminomethyl)-4-methoxypiperidin-1-yl]sulfonylpropanoic acid?
The canonical SMILES for 2-[2-(aminomethyl)-4-methoxypiperidin-1-yl]sulfonylpropanoic acid is COC1CCN(S(=O)(=O)C(C)C(=O)O)C(CN)C1.
What is the InChIKey of 2-[2-(aminomethyl)-4-methoxypiperidin-1-yl]sulfonylpropanoic acid?
The InChIKey is GNTMGRUOTSYJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O5S/c1-7(10(13)14)18(15,16)12-4-3-9(17-2)5-8(12)6-11/h7-9H,3-6,11H2,1-2H3,(H,13,14).
What are the key properties of 2-[2-(aminomethyl)-4-methoxypiperidin-1-yl]sulfonylpropanoic acid?
2-[2-(aminomethyl)-4-methoxypiperidin-1-yl]sulfonylpropanoic acid has a molecular weight of 280.35 g/mol, XLogP of -0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)-4-methoxypiperidin-1-yl]sulfonylpropanoic acid is sourced from PubChem (CID 112622457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).