3-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-3-yl]propanoic acid

C13H21N3O4S — CID 62062092

IUPAC3-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-3-yl]propanoic acid
SMILESCc1nc(S(=O)(=O)N2CCCC(CCC(=O)O)C2)cn1C
InChIInChI=1S/C13H21N3O4S/c1-10-14-12(9-15(10)2)21(19,20)16-7-3-4-11(8-16)5-6-13(17)18/h9,11H,3-8H2,1-2H3,(H,17,18)
InChIKeySMNHSKZXMWGMOE-UHFFFAOYSA-N
MW315.39 g/mol
LogP0.99
Rot. Bonds5

About 3-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-3-yl]propanoic acid

3-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-3-yl]propanoic acid (PubChem CID 62062092) has the molecular formula C13H21N3O4S and a molecular weight of 315.39 g/mol. Its IUPAC name is 3-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-3-yl]propanoic acid
PubChem CID62062092
Molecular FormulaC13H21N3O4S
Molecular Weight315.39 g/mol
Exact Mass315.13
IUPAC Name3-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-3-yl]propanoic acid
SMILESCc1nc(S(=O)(=O)N2CCCC(CCC(=O)O)C2)cn1C
InChIInChI=1S/C13H21N3O4S/c1-10-14-12(9-15(10)2)21(19,20)16-7-3-4-11(8-16)5-6-13(17)18/h9,11H,3-8H2,1-2H3,(H,17,18)
InChIKeySMNHSKZXMWGMOE-UHFFFAOYSA-N
XLogP0.99
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-3-yl]methyl]ethanamine
CID 63877731
N-[[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-3-yl]methyl]propan-1-amine
CID 63878413
N-[[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-3-yl]methyl]cyclopropanamine
CID 63878417
1-(1,2-dimethylimidazol-4-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 63033046
1-(1,2-dimethylimidazol-4-yl)sulfonyl-N-methylpiperidin-3-amine
CID 62536924
2-[1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidin-3-yl]ethanol
CID 62357127
3-cyclopropyl-5-[[(3S)-1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-3-yl]methyl]-1,2,4-oxadiazole
CID 99993255
[1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidin-3-yl]methanol
CID 62066251
2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]acetic acid
CID 62689062
4-(3-bromopyrrolidin-1-yl)sulfonyl-1,2-dimethylimidazole
CID 80667755
2-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-3-yl]oxy-4,6-dimethylpyrimidine
CID 122258223
4-[3-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylic acid
CID 107214986

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-3-yl]propanoic acid (CID 62062092) is 3-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-3-yl]propanoic acid is Cc1nc(S(=O)(=O)N2CCCC(CCC(=O)O)C2)cn1C.
What is the InChIKey of 3-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-3-yl]propanoic acid?
The InChIKey is SMNHSKZXMWGMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-10-14-12(9-15(10)2)21(19,20)16-7-3-4-11(8-16)5-6-13(17)18/h9,11H,3-8H2,1-2H3,(H,17,18).
What are the key properties of 3-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-3-yl]propanoic acid?
3-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-3-yl]propanoic acid has a molecular weight of 315.39 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-3-yl]propanoic acid is sourced from PubChem (CID 62062092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).