(1S)-4-(2,5-dimethylpyrrol-1-yl)-1-propan-2-ylcyclopent-2-ene-1-carboxylic acid

C15H21NO2 — CID 58617122

IUPAC(1S)-4-(2,5-dimethylpyrrol-1-yl)-1-propan-2-ylcyclopent-2-ene-1-carboxylic acid
SMILESCc1ccc(C)n1C1C=C[C@@](C(=O)O)(C(C)C)C1
InChIInChI=1S/C15H21NO2/c1-10(2)15(14(17)18)8-7-13(9-15)16-11(3)5-6-12(16)4/h5-8,10,13H,9H2,1-4H3,(H,17,18)/t13?,15-/m0/s1
InChIKeyYXAJQLUEPZZFJT-WUJWULDRSA-N
MW247.34 g/mol
LogP3.33
Rot. Bonds3

About (1S)-4-(2,5-dimethylpyrrol-1-yl)-1-propan-2-ylcyclopent-2-ene-1-carboxylic acid

(1S)-4-(2,5-dimethylpyrrol-1-yl)-1-propan-2-ylcyclopent-2-ene-1-carboxylic acid (PubChem CID 58617122) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is (1S)-4-(2,5-dimethylpyrrol-1-yl)-1-propan-2-ylcyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-4-(2,5-dimethylpyrrol-1-yl)-1-propan-2-ylcyclopent-2-ene-1-carboxylic acid
PubChem CID58617122
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name(1S)-4-(2,5-dimethylpyrrol-1-yl)-1-propan-2-ylcyclopent-2-ene-1-carboxylic acid
SMILESCc1ccc(C)n1C1C=C[C@@](C(=O)O)(C(C)C)C1
InChIInChI=1S/C15H21NO2/c1-10(2)15(14(17)18)8-7-13(9-15)16-11(3)5-6-12(16)4/h5-8,10,13H,9H2,1-4H3,(H,17,18)/t13?,15-/m0/s1
InChIKeyYXAJQLUEPZZFJT-WUJWULDRSA-N
XLogP3.33
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (1S)-4-(2,5-dimethylpyrrol-1-yl)-1-propan-2-ylcyclopent-2-ene-1-carboxylic acid?
The IUPAC name of (1S)-4-(2,5-dimethylpyrrol-1-yl)-1-propan-2-ylcyclopent-2-ene-1-carboxylic acid (CID 58617122) is (1S)-4-(2,5-dimethylpyrrol-1-yl)-1-propan-2-ylcyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for (1S)-4-(2,5-dimethylpyrrol-1-yl)-1-propan-2-ylcyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for (1S)-4-(2,5-dimethylpyrrol-1-yl)-1-propan-2-ylcyclopent-2-ene-1-carboxylic acid is Cc1ccc(C)n1C1C=C[C@@](C(=O)O)(C(C)C)C1.
What is the InChIKey of (1S)-4-(2,5-dimethylpyrrol-1-yl)-1-propan-2-ylcyclopent-2-ene-1-carboxylic acid?
The InChIKey is YXAJQLUEPZZFJT-WUJWULDRSA-N. The full InChI is InChI=1S/C15H21NO2/c1-10(2)15(14(17)18)8-7-13(9-15)16-11(3)5-6-12(16)4/h5-8,10,13H,9H2,1-4H3,(H,17,18)/t13?,15-/m0/s1.
What are the key properties of (1S)-4-(2,5-dimethylpyrrol-1-yl)-1-propan-2-ylcyclopent-2-ene-1-carboxylic acid?
(1S)-4-(2,5-dimethylpyrrol-1-yl)-1-propan-2-ylcyclopent-2-ene-1-carboxylic acid has a molecular weight of 247.34 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-(2,5-dimethylpyrrol-1-yl)-1-propan-2-ylcyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 58617122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).