5-(1-hydroxyethyl)-1,3-dimethyl-2,5-dihydropyrrole-2-carboxylic acid

C9H15NO3 — CID 154517692

IUPAC5-(1-hydroxyethyl)-1,3-dimethyl-2,5-dihydropyrrole-2-carboxylic acid
SMILESCC1=CC(C(C)O)N(C)C1C(=O)O
InChIInChI=1S/C9H15NO3/c1-5-4-7(6(2)11)10(3)8(5)9(12)13/h4,6-8,11H,1-3H3,(H,12,13)
InChIKeyBMQGEOCTYWLDTE-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.08
Rot. Bonds2

About 5-(1-hydroxyethyl)-1,3-dimethyl-2,5-dihydropyrrole-2-carboxylic acid

5-(1-hydroxyethyl)-1,3-dimethyl-2,5-dihydropyrrole-2-carboxylic acid (PubChem CID 154517692) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 5-(1-hydroxyethyl)-1,3-dimethyl-2,5-dihydropyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-(1-hydroxyethyl)-1,3-dimethyl-2,5-dihydropyrrole-2-carboxylic acid
PubChem CID154517692
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name5-(1-hydroxyethyl)-1,3-dimethyl-2,5-dihydropyrrole-2-carboxylic acid
SMILESCC1=CC(C(C)O)N(C)C1C(=O)O
InChIInChI=1S/C9H15NO3/c1-5-4-7(6(2)11)10(3)8(5)9(12)13/h4,6-8,11H,1-3H3,(H,12,13)
InChIKeyBMQGEOCTYWLDTE-UHFFFAOYSA-N
XLogP0.08
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.08
H-Bond Donors ≤ 52
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-(1-hydroxyethyl)-1,3-dimethyl-2,5-dihydropyrrole-2-carboxylic acid?
The IUPAC name of 5-(1-hydroxyethyl)-1,3-dimethyl-2,5-dihydropyrrole-2-carboxylic acid (CID 154517692) is 5-(1-hydroxyethyl)-1,3-dimethyl-2,5-dihydropyrrole-2-carboxylic acid.
What is the SMILES notation for 5-(1-hydroxyethyl)-1,3-dimethyl-2,5-dihydropyrrole-2-carboxylic acid?
The canonical SMILES for 5-(1-hydroxyethyl)-1,3-dimethyl-2,5-dihydropyrrole-2-carboxylic acid is CC1=CC(C(C)O)N(C)C1C(=O)O.
What is the InChIKey of 5-(1-hydroxyethyl)-1,3-dimethyl-2,5-dihydropyrrole-2-carboxylic acid?
The InChIKey is BMQGEOCTYWLDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-5-4-7(6(2)11)10(3)8(5)9(12)13/h4,6-8,11H,1-3H3,(H,12,13).
What are the key properties of 5-(1-hydroxyethyl)-1,3-dimethyl-2,5-dihydropyrrole-2-carboxylic acid?
5-(1-hydroxyethyl)-1,3-dimethyl-2,5-dihydropyrrole-2-carboxylic acid has a molecular weight of 185.22 g/mol, XLogP of 0.08, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-hydroxyethyl)-1,3-dimethyl-2,5-dihydropyrrole-2-carboxylic acid is sourced from PubChem (CID 154517692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).