2-[1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]-2-methylpropanoic acid

C12H19N3O4S — CID 83198042

IUPAC2-[1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1
InChIInChI=1S/C12H19N3O4S/c1-12(2,11(16)17)9-4-3-5-15(7-9)20(18,19)10-6-13-8-14-10/h6,8-9H,3-5,7H2,1-2H3,(H,13,14)(H,16,17)
InChIKeyQEFYLOUVZCABGU-UHFFFAOYSA-N
MW301.37 g/mol
LogP0.92
Rot. Bonds4

About 2-[1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]-2-methylpropanoic acid

2-[1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]-2-methylpropanoic acid (PubChem CID 83198042) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-[1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]-2-methylpropanoic acid
PubChem CID83198042
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name2-[1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1
InChIInChI=1S/C12H19N3O4S/c1-12(2,11(16)17)9-4-3-5-15(7-9)20(18,19)10-6-13-8-14-10/h6,8-9H,3-5,7H2,1-2H3,(H,13,14)(H,16,17)
InChIKeyQEFYLOUVZCABGU-UHFFFAOYSA-N
XLogP0.92
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]-2-methylpropanoic acid (CID 83198042) is 2-[1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]-2-methylpropanoic acid is CC(C)(C(=O)O)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1.
What is the InChIKey of 2-[1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]-2-methylpropanoic acid?
The InChIKey is QEFYLOUVZCABGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-12(2,11(16)17)9-4-3-5-15(7-9)20(18,19)10-6-13-8-14-10/h6,8-9H,3-5,7H2,1-2H3,(H,13,14)(H,16,17).
What are the key properties of 2-[1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]-2-methylpropanoic acid?
2-[1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]-2-methylpropanoic acid has a molecular weight of 301.37 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 83198042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).