1-cyclopropyl-4-(3-hydroxy-3-methylazetidin-1-yl)sulfonylpyrrole-2-carboxylic acid

C12H16N2O5S — CID 107215627

IUPAC1-cyclopropyl-4-(3-hydroxy-3-methylazetidin-1-yl)sulfonylpyrrole-2-carboxylic acid
SMILESCC1(O)CN(S(=O)(=O)c2cc(C(=O)O)n(C3CC3)c2)C1
InChIInChI=1S/C12H16N2O5S/c1-12(17)6-13(7-12)20(18,19)9-4-10(11(15)16)14(5-9)8-2-3-8/h4-5,8,17H,2-3,6-7H2,1H3,(H,15,16)
InChIKeyITUOEILIZSHLGX-UHFFFAOYSA-N
MW300.34 g/mol
LogP0.28
Rot. Bonds4

About 1-cyclopropyl-4-(3-hydroxy-3-methylazetidin-1-yl)sulfonylpyrrole-2-carboxylic acid

1-cyclopropyl-4-(3-hydroxy-3-methylazetidin-1-yl)sulfonylpyrrole-2-carboxylic acid (PubChem CID 107215627) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is 1-cyclopropyl-4-(3-hydroxy-3-methylazetidin-1-yl)sulfonylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-4-(3-hydroxy-3-methylazetidin-1-yl)sulfonylpyrrole-2-carboxylic acid
PubChem CID107215627
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Name1-cyclopropyl-4-(3-hydroxy-3-methylazetidin-1-yl)sulfonylpyrrole-2-carboxylic acid
SMILESCC1(O)CN(S(=O)(=O)c2cc(C(=O)O)n(C3CC3)c2)C1
InChIInChI=1S/C12H16N2O5S/c1-12(17)6-13(7-12)20(18,19)9-4-10(11(15)16)14(5-9)8-2-3-8/h4-5,8,17H,2-3,6-7H2,1H3,(H,15,16)
InChIKeyITUOEILIZSHLGX-UHFFFAOYSA-N
XLogP0.28
TPSA99.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-cyclopropyl-4-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylpyrrole-2-carboxylic acid
CID 103355705
1-cyclopropyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxylic acid
CID 43644291
1-cyclopropyl-4-(4-hydroxypiperidin-1-yl)sulfonylpyrrole-2-carboxylic acid
CID 43644315
4-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-1-cyclopropylpyrrole-2-carboxylic acid
CID 62061697
4-(4-cyclopropylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid
CID 60951652
1-cyclopropyl-4-[2-(dimethylamino)propylsulfamoyl]pyrrole-2-carboxylic acid
CID 61044270
1-cyclobutyl-4-sulfamoylpyrrole-2-carboxylic acid
CID 114612783
1-cyclopropyl-4-[(2-methylpropan-2-yl)oxysulfamoyl]pyrrole-2-carboxylic acid
CID 82720159
1-cyclopropyl-4-(3-hydroxypropylsulfamoyl)pyrrole-2-carboxylic acid
CID 43644604
1-cyclopropyl-4-[[2-(ethylamino)-2-oxoethyl]sulfamoyl]pyrrole-2-carboxylic acid
CID 43644658
1-cyclopropyl-4-(2-methoxypropylsulfamoyl)pyrrole-2-carboxylic acid
CID 102695723
1-cyclopropyl-4-(pyrimidin-2-ylsulfamoyl)pyrrole-2-carboxylic acid
CID 43644408

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-4-(3-hydroxy-3-methylazetidin-1-yl)sulfonylpyrrole-2-carboxylic acid?
The IUPAC name of 1-cyclopropyl-4-(3-hydroxy-3-methylazetidin-1-yl)sulfonylpyrrole-2-carboxylic acid (CID 107215627) is 1-cyclopropyl-4-(3-hydroxy-3-methylazetidin-1-yl)sulfonylpyrrole-2-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-4-(3-hydroxy-3-methylazetidin-1-yl)sulfonylpyrrole-2-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-4-(3-hydroxy-3-methylazetidin-1-yl)sulfonylpyrrole-2-carboxylic acid is CC1(O)CN(S(=O)(=O)c2cc(C(=O)O)n(C3CC3)c2)C1.
What is the InChIKey of 1-cyclopropyl-4-(3-hydroxy-3-methylazetidin-1-yl)sulfonylpyrrole-2-carboxylic acid?
The InChIKey is ITUOEILIZSHLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-12(17)6-13(7-12)20(18,19)9-4-10(11(15)16)14(5-9)8-2-3-8/h4-5,8,17H,2-3,6-7H2,1H3,(H,15,16).
What are the key properties of 1-cyclopropyl-4-(3-hydroxy-3-methylazetidin-1-yl)sulfonylpyrrole-2-carboxylic acid?
1-cyclopropyl-4-(3-hydroxy-3-methylazetidin-1-yl)sulfonylpyrrole-2-carboxylic acid has a molecular weight of 300.34 g/mol, XLogP of 0.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-4-(3-hydroxy-3-methylazetidin-1-yl)sulfonylpyrrole-2-carboxylic acid is sourced from PubChem (CID 107215627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).