2-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]sulfonylacetic acid

C12H24N2O4S — CID 60950301

IUPAC2-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]sulfonylacetic acid
SMILESCC(C)N(C)CC1CCN(S(=O)(=O)CC(=O)O)CC1
InChIInChI=1S/C12H24N2O4S/c1-10(2)13(3)8-11-4-6-14(7-5-11)19(17,18)9-12(15)16/h10-11H,4-9H2,1-3H3,(H,15,16)
InChIKeyYQYOKJUNHGRPQT-UHFFFAOYSA-N
MW292.40 g/mol
LogP0.45
Rot. Bonds6

About 2-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]sulfonylacetic acid

2-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]sulfonylacetic acid (PubChem CID 60950301) has the molecular formula C12H24N2O4S and a molecular weight of 292.40 g/mol. Its IUPAC name is 2-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]sulfonylacetic acid.

Molecular Properties

Compound Name2-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]sulfonylacetic acid
PubChem CID60950301
Molecular FormulaC12H24N2O4S
Molecular Weight292.40 g/mol
Exact Mass292.15
IUPAC Name2-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]sulfonylacetic acid
SMILESCC(C)N(C)CC1CCN(S(=O)(=O)CC(=O)O)CC1
InChIInChI=1S/C12H24N2O4S/c1-10(2)13(3)8-11-4-6-14(7-5-11)19(17,18)9-12(15)16/h10-11H,4-9H2,1-3H3,(H,15,16)
InChIKeyYQYOKJUNHGRPQT-UHFFFAOYSA-N
XLogP0.45
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]sulfonylacetic acid?
The IUPAC name of 2-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]sulfonylacetic acid (CID 60950301) is 2-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]sulfonylacetic acid.
What is the SMILES notation for 2-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]sulfonylacetic acid?
The canonical SMILES for 2-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]sulfonylacetic acid is CC(C)N(C)CC1CCN(S(=O)(=O)CC(=O)O)CC1.
What is the InChIKey of 2-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]sulfonylacetic acid?
The InChIKey is YQYOKJUNHGRPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4S/c1-10(2)13(3)8-11-4-6-14(7-5-11)19(17,18)9-12(15)16/h10-11H,4-9H2,1-3H3,(H,15,16).
What are the key properties of 2-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]sulfonylacetic acid?
2-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]sulfonylacetic acid has a molecular weight of 292.40 g/mol, XLogP of 0.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]sulfonylacetic acid is sourced from PubChem (CID 60950301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).