pyridin-2-ylmethyl 2,2-dimethylpentanoate;hydroiodide

C13H20INO2 — CID 3053079

IUPACpyridin-2-ylmethyl 2,2-dimethylpentanoate;hydroiodide
SMILESCCCC(C)(C)C(=O)OCc1ccccn1.I
InChIInChI=1S/C13H19NO2.HI/c1-4-8-13(2,3)12(15)16-10-11-7-5-6-9-14-11;/h5-7,9H,4,8,10H2,1-3H3;1H
InChIKeyUWNZXOMRBSWYKS-UHFFFAOYSA-N
MW349.21 g/mol
LogP3.57
Rot. Bonds5

About pyridin-2-ylmethyl 2,2-dimethylpentanoate;hydroiodide

pyridin-2-ylmethyl 2,2-dimethylpentanoate;hydroiodide (PubChem CID 3053079) has the molecular formula C13H20INO2 and a molecular weight of 349.21 g/mol. Its IUPAC name is pyridin-2-ylmethyl 2,2-dimethylpentanoate;hydroiodide.

Molecular Properties

Compound Namepyridin-2-ylmethyl 2,2-dimethylpentanoate;hydroiodide
PubChem CID3053079
Molecular FormulaC13H20INO2
Molecular Weight349.21 g/mol
Exact Mass349.05
IUPAC Namepyridin-2-ylmethyl 2,2-dimethylpentanoate;hydroiodide
SMILESCCCC(C)(C)C(=O)OCc1ccccn1.I
InChIInChI=1S/C13H19NO2.HI/c1-4-8-13(2,3)12(15)16-10-11-7-5-6-9-14-11;/h5-7,9H,4,8,10H2,1-3H3;1H
InChIKeyUWNZXOMRBSWYKS-UHFFFAOYSA-N
XLogP3.57
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.21
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze pyridin-2-ylmethyl 2,2-dimethylpentanoate;hydroiodide 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 pyridin-2-ylmethyl 2,2-dimethylpentanoate;hydroiodide?
The IUPAC name of pyridin-2-ylmethyl 2,2-dimethylpentanoate;hydroiodide (CID 3053079) is pyridin-2-ylmethyl 2,2-dimethylpentanoate;hydroiodide.
What is the SMILES notation for pyridin-2-ylmethyl 2,2-dimethylpentanoate;hydroiodide?
The canonical SMILES for pyridin-2-ylmethyl 2,2-dimethylpentanoate;hydroiodide is CCCC(C)(C)C(=O)OCc1ccccn1.I.
What is the InChIKey of pyridin-2-ylmethyl 2,2-dimethylpentanoate;hydroiodide?
The InChIKey is UWNZXOMRBSWYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2.HI/c1-4-8-13(2,3)12(15)16-10-11-7-5-6-9-14-11;/h5-7,9H,4,8,10H2,1-3H3;1H.
What are the key properties of pyridin-2-ylmethyl 2,2-dimethylpentanoate;hydroiodide?
pyridin-2-ylmethyl 2,2-dimethylpentanoate;hydroiodide has a molecular weight of 349.21 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl 2,2-dimethylpentanoate;hydroiodide is sourced from PubChem (CID 3053079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).