methyl 2-(4-aminopiperidin-1-yl)sulfonylacetate;hydrochloride

C8H17ClN2O4S — CID 118916116

IUPACmethyl 2-(4-aminopiperidin-1-yl)sulfonylacetate;hydrochloride
SMILESCOC(=O)CS(=O)(=O)N1CCC(N)CC1.Cl
InChIInChI=1S/C8H16N2O4S.ClH/c1-14-8(11)6-15(12,13)10-4-2-7(9)3-5-10;/h7H,2-6,9H2,1H3;1H
InChIKeyJXPGFDQXHQVBPG-UHFFFAOYSA-N
MW272.75 g/mol
LogP-0.67
Rot. Bonds3

About methyl 2-(4-aminopiperidin-1-yl)sulfonylacetate;hydrochloride

methyl 2-(4-aminopiperidin-1-yl)sulfonylacetate;hydrochloride (PubChem CID 118916116) has the molecular formula C8H17ClN2O4S and a molecular weight of 272.75 g/mol. Its IUPAC name is methyl 2-(4-aminopiperidin-1-yl)sulfonylacetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-(4-aminopiperidin-1-yl)sulfonylacetate;hydrochloride
PubChem CID118916116
Molecular FormulaC8H17ClN2O4S
Molecular Weight272.75 g/mol
Exact Mass272.06
IUPAC Namemethyl 2-(4-aminopiperidin-1-yl)sulfonylacetate;hydrochloride
SMILESCOC(=O)CS(=O)(=O)N1CCC(N)CC1.Cl
InChIInChI=1S/C8H16N2O4S.ClH/c1-14-8(11)6-15(12,13)10-4-2-7(9)3-5-10;/h7H,2-6,9H2,1H3;1H
InChIKeyJXPGFDQXHQVBPG-UHFFFAOYSA-N
XLogP-0.67
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.75
LogP ≤ 5-0.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-aminopiperidin-1-yl)sulfonylacetate;hydrochloride?
The IUPAC name of methyl 2-(4-aminopiperidin-1-yl)sulfonylacetate;hydrochloride (CID 118916116) is methyl 2-(4-aminopiperidin-1-yl)sulfonylacetate;hydrochloride.
What is the SMILES notation for methyl 2-(4-aminopiperidin-1-yl)sulfonylacetate;hydrochloride?
The canonical SMILES for methyl 2-(4-aminopiperidin-1-yl)sulfonylacetate;hydrochloride is COC(=O)CS(=O)(=O)N1CCC(N)CC1.Cl.
What is the InChIKey of methyl 2-(4-aminopiperidin-1-yl)sulfonylacetate;hydrochloride?
The InChIKey is JXPGFDQXHQVBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O4S.ClH/c1-14-8(11)6-15(12,13)10-4-2-7(9)3-5-10;/h7H,2-6,9H2,1H3;1H.
What are the key properties of methyl 2-(4-aminopiperidin-1-yl)sulfonylacetate;hydrochloride?
methyl 2-(4-aminopiperidin-1-yl)sulfonylacetate;hydrochloride has a molecular weight of 272.75 g/mol, XLogP of -0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-aminopiperidin-1-yl)sulfonylacetate;hydrochloride is sourced from PubChem (CID 118916116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).