1-cyclopropyl-4-[(2-methylpropan-2-yl)oxysulfamoyl]pyrrole-2-carboxylic acid

C12H18N2O5S — CID 82720159

IUPAC1-cyclopropyl-4-[(2-methylpropan-2-yl)oxysulfamoyl]pyrrole-2-carboxylic acid
SMILESCC(C)(C)ONS(=O)(=O)c1cc(C(=O)O)n(C2CC2)c1
InChIInChI=1S/C12H18N2O5S/c1-12(2,3)19-13-20(17,18)9-6-10(11(15)16)14(7-9)8-4-5-8/h6-8,13H,4-5H2,1-3H3,(H,15,16)
InChIKeyVTTGNWFDYJWCDQ-UHFFFAOYSA-N
MW302.35 g/mol
LogP1.53
Rot. Bonds5

About 1-cyclopropyl-4-[(2-methylpropan-2-yl)oxysulfamoyl]pyrrole-2-carboxylic acid

1-cyclopropyl-4-[(2-methylpropan-2-yl)oxysulfamoyl]pyrrole-2-carboxylic acid (PubChem CID 82720159) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is 1-cyclopropyl-4-[(2-methylpropan-2-yl)oxysulfamoyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-4-[(2-methylpropan-2-yl)oxysulfamoyl]pyrrole-2-carboxylic acid
PubChem CID82720159
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Name1-cyclopropyl-4-[(2-methylpropan-2-yl)oxysulfamoyl]pyrrole-2-carboxylic acid
SMILESCC(C)(C)ONS(=O)(=O)c1cc(C(=O)O)n(C2CC2)c1
InChIInChI=1S/C12H18N2O5S/c1-12(2,3)19-13-20(17,18)9-6-10(11(15)16)14(7-9)8-4-5-8/h6-8,13H,4-5H2,1-3H3,(H,15,16)
InChIKeyVTTGNWFDYJWCDQ-UHFFFAOYSA-N
XLogP1.53
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-4-[(2-methylpropan-2-yl)oxysulfamoyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-cyclopropyl-4-[(2-methylpropan-2-yl)oxysulfamoyl]pyrrole-2-carboxylic acid (CID 82720159) is 1-cyclopropyl-4-[(2-methylpropan-2-yl)oxysulfamoyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-4-[(2-methylpropan-2-yl)oxysulfamoyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-4-[(2-methylpropan-2-yl)oxysulfamoyl]pyrrole-2-carboxylic acid is CC(C)(C)ONS(=O)(=O)c1cc(C(=O)O)n(C2CC2)c1.
What is the InChIKey of 1-cyclopropyl-4-[(2-methylpropan-2-yl)oxysulfamoyl]pyrrole-2-carboxylic acid?
The InChIKey is VTTGNWFDYJWCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-12(2,3)19-13-20(17,18)9-6-10(11(15)16)14(7-9)8-4-5-8/h6-8,13H,4-5H2,1-3H3,(H,15,16).
What are the key properties of 1-cyclopropyl-4-[(2-methylpropan-2-yl)oxysulfamoyl]pyrrole-2-carboxylic acid?
1-cyclopropyl-4-[(2-methylpropan-2-yl)oxysulfamoyl]pyrrole-2-carboxylic acid has a molecular weight of 302.35 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-4-[(2-methylpropan-2-yl)oxysulfamoyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 82720159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).