3-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]sulfonylpropanoic acid

C13H26N2O4S — CID 60950453

IUPAC3-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]sulfonylpropanoic acid
SMILESCC(C)N(C)CC1CCN(S(=O)(=O)CCC(=O)O)CC1
InChIInChI=1S/C13H26N2O4S/c1-11(2)14(3)10-12-4-7-15(8-5-12)20(18,19)9-6-13(16)17/h11-12H,4-10H2,1-3H3,(H,16,17)
InChIKeyRNPLZDWDDSVCSH-UHFFFAOYSA-N
MW306.43 g/mol
LogP0.84
Rot. Bonds7

About 3-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]sulfonylpropanoic acid

3-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]sulfonylpropanoic acid (PubChem CID 60950453) has the molecular formula C13H26N2O4S and a molecular weight of 306.43 g/mol. Its IUPAC name is 3-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]sulfonylpropanoic acid.

Molecular Properties

Compound Name3-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]sulfonylpropanoic acid
PubChem CID60950453
Molecular FormulaC13H26N2O4S
Molecular Weight306.43 g/mol
Exact Mass306.16
IUPAC Name3-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]sulfonylpropanoic acid
SMILESCC(C)N(C)CC1CCN(S(=O)(=O)CCC(=O)O)CC1
InChIInChI=1S/C13H26N2O4S/c1-11(2)14(3)10-12-4-7-15(8-5-12)20(18,19)9-6-13(16)17/h11-12H,4-10H2,1-3H3,(H,16,17)
InChIKeyRNPLZDWDDSVCSH-UHFFFAOYSA-N
XLogP0.84
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]sulfonylpropanoic acid?
The IUPAC name of 3-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]sulfonylpropanoic acid (CID 60950453) is 3-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]sulfonylpropanoic acid.
What is the SMILES notation for 3-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]sulfonylpropanoic acid?
The canonical SMILES for 3-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]sulfonylpropanoic acid is CC(C)N(C)CC1CCN(S(=O)(=O)CCC(=O)O)CC1.
What is the InChIKey of 3-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]sulfonylpropanoic acid?
The InChIKey is RNPLZDWDDSVCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O4S/c1-11(2)14(3)10-12-4-7-15(8-5-12)20(18,19)9-6-13(16)17/h11-12H,4-10H2,1-3H3,(H,16,17).
What are the key properties of 3-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]sulfonylpropanoic acid?
3-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]sulfonylpropanoic acid has a molecular weight of 306.43 g/mol, XLogP of 0.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]sulfonylpropanoic acid is sourced from PubChem (CID 60950453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).