methyl 2-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)acetate

C9H15NO2 — CID 13002702

IUPACmethyl 2-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)acetate
SMILESCOC(=O)CN1C(C)C=CC1C
InChIInChI=1S/C9H15NO2/c1-7-4-5-8(2)10(7)6-9(11)12-3/h4-5,7-8H,6H2,1-3H3
InChIKeyBAQDEGUEPPIANY-UHFFFAOYSA-N
MW169.22 g/mol
LogP0.81
Rot. Bonds2

About methyl 2-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)acetate

methyl 2-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)acetate (PubChem CID 13002702) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is methyl 2-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)acetate
PubChem CID13002702
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Namemethyl 2-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)acetate
SMILESCOC(=O)CN1C(C)C=CC1C
InChIInChI=1S/C9H15NO2/c1-7-4-5-8(2)10(7)6-9(11)12-3/h4-5,7-8H,6H2,1-3H3
InChIKeyBAQDEGUEPPIANY-UHFFFAOYSA-N
XLogP0.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)acetate?
The IUPAC name of methyl 2-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)acetate (CID 13002702) is methyl 2-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)acetate.
What is the SMILES notation for methyl 2-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)acetate?
The canonical SMILES for methyl 2-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)acetate is COC(=O)CN1C(C)C=CC1C.
What is the InChIKey of methyl 2-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)acetate?
The InChIKey is BAQDEGUEPPIANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-7-4-5-8(2)10(7)6-9(11)12-3/h4-5,7-8H,6H2,1-3H3.
What are the key properties of methyl 2-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)acetate?
methyl 2-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)acetate has a molecular weight of 169.22 g/mol, XLogP of 0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)acetate is sourced from PubChem (CID 13002702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).