4-(cyclooctanecarbonyl)-1-methylpyrrole-2-carboxylic acid

C15H21NO3 — CID 65018296

IUPAC4-(cyclooctanecarbonyl)-1-methylpyrrole-2-carboxylic acid
SMILESCn1cc(C(=O)C2CCCCCCC2)cc1C(=O)O
InChIInChI=1S/C15H21NO3/c1-16-10-12(9-13(16)15(18)19)14(17)11-7-5-3-2-4-6-8-11/h9-11H,2-8H2,1H3,(H,18,19)
InChIKeyJPZPBOHHRCDTJW-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.27
Rot. Bonds3

About 4-(cyclooctanecarbonyl)-1-methylpyrrole-2-carboxylic acid

4-(cyclooctanecarbonyl)-1-methylpyrrole-2-carboxylic acid (PubChem CID 65018296) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-(cyclooctanecarbonyl)-1-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-(cyclooctanecarbonyl)-1-methylpyrrole-2-carboxylic acid
PubChem CID65018296
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name4-(cyclooctanecarbonyl)-1-methylpyrrole-2-carboxylic acid
SMILESCn1cc(C(=O)C2CCCCCCC2)cc1C(=O)O
InChIInChI=1S/C15H21NO3/c1-16-10-12(9-13(16)15(18)19)14(17)11-7-5-3-2-4-6-8-11/h9-11H,2-8H2,1H3,(H,18,19)
InChIKeyJPZPBOHHRCDTJW-UHFFFAOYSA-N
XLogP3.27
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclooctanecarbonyl)-1-methylpyrrole-2-carboxylic acid?
The IUPAC name of 4-(cyclooctanecarbonyl)-1-methylpyrrole-2-carboxylic acid (CID 65018296) is 4-(cyclooctanecarbonyl)-1-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4-(cyclooctanecarbonyl)-1-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-(cyclooctanecarbonyl)-1-methylpyrrole-2-carboxylic acid is Cn1cc(C(=O)C2CCCCCCC2)cc1C(=O)O.
What is the InChIKey of 4-(cyclooctanecarbonyl)-1-methylpyrrole-2-carboxylic acid?
The InChIKey is JPZPBOHHRCDTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-16-10-12(9-13(16)15(18)19)14(17)11-7-5-3-2-4-6-8-11/h9-11H,2-8H2,1H3,(H,18,19).
What are the key properties of 4-(cyclooctanecarbonyl)-1-methylpyrrole-2-carboxylic acid?
4-(cyclooctanecarbonyl)-1-methylpyrrole-2-carboxylic acid has a molecular weight of 263.34 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclooctanecarbonyl)-1-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 65018296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).