2-(2,5-dihydropyrrol-1-yl)-3-methylbutanoic acid

C9H15NO2 — CID 64681029

IUPAC2-(2,5-dihydropyrrol-1-yl)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N1CC=CC1
InChIInChI=1S/C9H15NO2/c1-7(2)8(9(11)12)10-5-3-4-6-10/h3-4,7-8H,5-6H2,1-2H3,(H,11,12)
InChIKeyAJAHRDHOQZEJEB-UHFFFAOYSA-N
MW169.22 g/mol
LogP0.97
Rot. Bonds3

About 2-(2,5-dihydropyrrol-1-yl)-3-methylbutanoic acid

2-(2,5-dihydropyrrol-1-yl)-3-methylbutanoic acid (PubChem CID 64681029) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 2-(2,5-dihydropyrrol-1-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(2,5-dihydropyrrol-1-yl)-3-methylbutanoic acid
PubChem CID64681029
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name2-(2,5-dihydropyrrol-1-yl)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N1CC=CC1
InChIInChI=1S/C9H15NO2/c1-7(2)8(9(11)12)10-5-3-4-6-10/h3-4,7-8H,5-6H2,1-2H3,(H,11,12)
InChIKeyAJAHRDHOQZEJEB-UHFFFAOYSA-N
XLogP0.97
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.97
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 2-(2,5-dihydropyrrol-1-yl)-3-methylbutanoic acid?
The IUPAC name of 2-(2,5-dihydropyrrol-1-yl)-3-methylbutanoic acid (CID 64681029) is 2-(2,5-dihydropyrrol-1-yl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(2,5-dihydropyrrol-1-yl)-3-methylbutanoic acid?
The canonical SMILES for 2-(2,5-dihydropyrrol-1-yl)-3-methylbutanoic acid is CC(C)C(C(=O)O)N1CC=CC1.
What is the InChIKey of 2-(2,5-dihydropyrrol-1-yl)-3-methylbutanoic acid?
The InChIKey is AJAHRDHOQZEJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-7(2)8(9(11)12)10-5-3-4-6-10/h3-4,7-8H,5-6H2,1-2H3,(H,11,12).
What are the key properties of 2-(2,5-dihydropyrrol-1-yl)-3-methylbutanoic acid?
2-(2,5-dihydropyrrol-1-yl)-3-methylbutanoic acid has a molecular weight of 169.22 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dihydropyrrol-1-yl)-3-methylbutanoic acid is sourced from PubChem (CID 64681029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).