5-methyl-1-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxylic acid

C14H23N3O4S — CID 122106242

IUPAC5-methyl-1-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(S(=O)(=O)c2cn(C)c(C(C)C)n2)C1
InChIInChI=1S/C14H23N3O4S/c1-9(2)13-15-12(8-16(13)4)22(20,21)17-6-10(3)5-11(7-17)14(18)19/h8-11H,5-7H2,1-4H3,(H,18,19)
InChIKeyAVLYCCDUQZVJHC-UHFFFAOYSA-N
MW329.42 g/mol
LogP1.27
Rot. Bonds4

About 5-methyl-1-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxylic acid

5-methyl-1-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxylic acid (PubChem CID 122106242) has the molecular formula C14H23N3O4S and a molecular weight of 329.42 g/mol. Its IUPAC name is 5-methyl-1-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxylic acid
PubChem CID122106242
Molecular FormulaC14H23N3O4S
Molecular Weight329.42 g/mol
Exact Mass329.14
IUPAC Name5-methyl-1-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(S(=O)(=O)c2cn(C)c(C(C)C)n2)C1
InChIInChI=1S/C14H23N3O4S/c1-9(2)13-15-12(8-16(13)4)22(20,21)17-6-10(3)5-11(7-17)14(18)19/h8-11H,5-7H2,1-4H3,(H,18,19)
InChIKeyAVLYCCDUQZVJHC-UHFFFAOYSA-N
XLogP1.27
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxylic acid (CID 122106242) is 5-methyl-1-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(S(=O)(=O)c2cn(C)c(C(C)C)n2)C1.
What is the InChIKey of 5-methyl-1-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxylic acid?
The InChIKey is AVLYCCDUQZVJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4S/c1-9(2)13-15-12(8-16(13)4)22(20,21)17-6-10(3)5-11(7-17)14(18)19/h8-11H,5-7H2,1-4H3,(H,18,19).
What are the key properties of 5-methyl-1-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxylic acid?
5-methyl-1-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxylic acid has a molecular weight of 329.42 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122106242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).