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

C13H18N2O5S — CID 103355705

IUPAC1-cyclopropyl-4-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylpyrrole-2-carboxylic acid
SMILESCC1(O)CCN(S(=O)(=O)c2cc(C(=O)O)n(C3CC3)c2)C1
InChIInChI=1S/C13H18N2O5S/c1-13(18)4-5-14(8-13)21(19,20)10-6-11(12(16)17)15(7-10)9-2-3-9/h6-7,9,18H,2-5,8H2,1H3,(H,16,17)
InChIKeyXZPDJYMZPBETTD-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.67
Rot. Bonds4

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

1-cyclopropyl-4-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylpyrrole-2-carboxylic acid (PubChem CID 103355705) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 1-cyclopropyl-4-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-4-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylpyrrole-2-carboxylic acid
PubChem CID103355705
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name1-cyclopropyl-4-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylpyrrole-2-carboxylic acid
SMILESCC1(O)CCN(S(=O)(=O)c2cc(C(=O)O)n(C3CC3)c2)C1
InChIInChI=1S/C13H18N2O5S/c1-13(18)4-5-14(8-13)21(19,20)10-6-11(12(16)17)15(7-10)9-2-3-9/h6-7,9,18H,2-5,8H2,1H3,(H,16,17)
InChIKeyXZPDJYMZPBETTD-UHFFFAOYSA-N
XLogP0.67
TPSA99.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-4-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylpyrrole-2-carboxylic acid?
The IUPAC name of 1-cyclopropyl-4-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylpyrrole-2-carboxylic acid (CID 103355705) is 1-cyclopropyl-4-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylpyrrole-2-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-4-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylpyrrole-2-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-4-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylpyrrole-2-carboxylic acid is CC1(O)CCN(S(=O)(=O)c2cc(C(=O)O)n(C3CC3)c2)C1.
What is the InChIKey of 1-cyclopropyl-4-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylpyrrole-2-carboxylic acid?
The InChIKey is XZPDJYMZPBETTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-13(18)4-5-14(8-13)21(19,20)10-6-11(12(16)17)15(7-10)9-2-3-9/h6-7,9,18H,2-5,8H2,1H3,(H,16,17).
What are the key properties of 1-cyclopropyl-4-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylpyrrole-2-carboxylic acid?
1-cyclopropyl-4-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylpyrrole-2-carboxylic acid has a molecular weight of 314.36 g/mol, XLogP of 0.67, 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-methylpyrrolidin-1-yl)sulfonylpyrrole-2-carboxylic acid is sourced from PubChem (CID 103355705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).