5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrrole-5-carboxylic acid

C11H17NO4 — CID 10489473

IUPAC5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrrole-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC=CC1(C)C(=O)O
InChIInChI=1S/C11H17NO4/c1-10(2,3)16-9(15)12-7-5-6-11(12,4)8(13)14/h5-6H,7H2,1-4H3,(H,13,14)
InChIKeyWJYCQYFBOULWQN-UHFFFAOYSA-N
MW227.26 g/mol
LogP1.64
Rot. Bonds1

About 5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrrole-5-carboxylic acid

5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrrole-5-carboxylic acid (PubChem CID 10489473) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is 5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrrole-5-carboxylic acid
PubChem CID10489473
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrrole-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC=CC1(C)C(=O)O
InChIInChI=1S/C11H17NO4/c1-10(2,3)16-9(15)12-7-5-6-11(12,4)8(13)14/h5-6H,7H2,1-4H3,(H,13,14)
InChIKeyWJYCQYFBOULWQN-UHFFFAOYSA-N
XLogP1.64
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrrole-5-carboxylic acid?
The IUPAC name of 5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrrole-5-carboxylic acid (CID 10489473) is 5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrrole-5-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrrole-5-carboxylic acid?
The canonical SMILES for 5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrrole-5-carboxylic acid is CC(C)(C)OC(=O)N1CC=CC1(C)C(=O)O.
What is the InChIKey of 5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrrole-5-carboxylic acid?
The InChIKey is WJYCQYFBOULWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-10(2,3)16-9(15)12-7-5-6-11(12,4)8(13)14/h5-6H,7H2,1-4H3,(H,13,14).
What are the key properties of 5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrrole-5-carboxylic acid?
5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrrole-5-carboxylic acid has a molecular weight of 227.26 g/mol, XLogP of 1.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrrole-5-carboxylic acid is sourced from PubChem (CID 10489473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).