4-(4-aminopiperidin-1-yl)sulfonyl-1-propan-2-ylpyrrole-2-carboxylic acid

C13H21N3O4S — CID 61402858

IUPAC4-(4-aminopiperidin-1-yl)sulfonyl-1-propan-2-ylpyrrole-2-carboxylic acid
SMILESCC(C)n1cc(S(=O)(=O)N2CCC(N)CC2)cc1C(=O)O
InChIInChI=1S/C13H21N3O4S/c1-9(2)16-8-11(7-12(16)13(17)18)21(19,20)15-5-3-10(14)4-6-15/h7-10H,3-6,14H2,1-2H3,(H,17,18)
InChIKeyXOIJYNUNYKVKAI-UHFFFAOYSA-N
MW315.40 g/mol
LogP0.88
Rot. Bonds4

About 4-(4-aminopiperidin-1-yl)sulfonyl-1-propan-2-ylpyrrole-2-carboxylic acid

4-(4-aminopiperidin-1-yl)sulfonyl-1-propan-2-ylpyrrole-2-carboxylic acid (PubChem CID 61402858) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is 4-(4-aminopiperidin-1-yl)sulfonyl-1-propan-2-ylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-aminopiperidin-1-yl)sulfonyl-1-propan-2-ylpyrrole-2-carboxylic acid
PubChem CID61402858
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC Name4-(4-aminopiperidin-1-yl)sulfonyl-1-propan-2-ylpyrrole-2-carboxylic acid
SMILESCC(C)n1cc(S(=O)(=O)N2CCC(N)CC2)cc1C(=O)O
InChIInChI=1S/C13H21N3O4S/c1-9(2)16-8-11(7-12(16)13(17)18)21(19,20)15-5-3-10(14)4-6-15/h7-10H,3-6,14H2,1-2H3,(H,17,18)
InChIKeyXOIJYNUNYKVKAI-UHFFFAOYSA-N
XLogP0.88
TPSA105.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-propan-2-yl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylic acid
CID 43644167
4-piperidin-1-ylsulfonyl-1-propan-2-ylpyrrole-2-carboxylic acid
CID 43644293
4-(3-hydroxypyrrolidin-1-yl)sulfonyl-1-propan-2-ylpyrrole-2-carboxylic acid
CID 62941698
4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-1-propan-2-ylpyrrole-2-carboxylic acid
CID 107215988
4-(3-aminopyrrolidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid
CID 55029596
4-(3-methylmorpholin-4-yl)sulfonyl-1-propan-2-ylpyrrole-2-carboxylic acid
CID 43644635
4-(diethylsulfamoyl)-1-propan-2-ylpyrrole-2-carboxylic acid
CID 43644195
1-cyclopropyl-4-(4-hydroxypiperidin-1-yl)sulfonylpyrrole-2-carboxylic acid
CID 43644315
1-ethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxylic acid
CID 43644162
4-(cyanomethylsulfamoyl)-1-propan-2-ylpyrrole-2-carboxylic acid
CID 61206942
4-[2-hydroxypropyl(methyl)sulfamoyl]-1-propan-2-ylpyrrole-2-carboxylic acid
CID 62332568
4-[ethyl(methyl)sulfamoyl]-1-propan-2-ylpyrrole-2-carboxylic acid
CID 43644484

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminopiperidin-1-yl)sulfonyl-1-propan-2-ylpyrrole-2-carboxylic acid?
The IUPAC name of 4-(4-aminopiperidin-1-yl)sulfonyl-1-propan-2-ylpyrrole-2-carboxylic acid (CID 61402858) is 4-(4-aminopiperidin-1-yl)sulfonyl-1-propan-2-ylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4-(4-aminopiperidin-1-yl)sulfonyl-1-propan-2-ylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-(4-aminopiperidin-1-yl)sulfonyl-1-propan-2-ylpyrrole-2-carboxylic acid is CC(C)n1cc(S(=O)(=O)N2CCC(N)CC2)cc1C(=O)O.
What is the InChIKey of 4-(4-aminopiperidin-1-yl)sulfonyl-1-propan-2-ylpyrrole-2-carboxylic acid?
The InChIKey is XOIJYNUNYKVKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-9(2)16-8-11(7-12(16)13(17)18)21(19,20)15-5-3-10(14)4-6-15/h7-10H,3-6,14H2,1-2H3,(H,17,18).
What are the key properties of 4-(4-aminopiperidin-1-yl)sulfonyl-1-propan-2-ylpyrrole-2-carboxylic acid?
4-(4-aminopiperidin-1-yl)sulfonyl-1-propan-2-ylpyrrole-2-carboxylic acid has a molecular weight of 315.40 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminopiperidin-1-yl)sulfonyl-1-propan-2-ylpyrrole-2-carboxylic acid is sourced from PubChem (CID 61402858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).