1-O-ethyl 3-O-pyridin-4-yl 2-(aminomethyl)-2-ethylpropanedioate

C13H18N2O4 — CID 18949137

IUPAC1-O-ethyl 3-O-pyridin-4-yl 2-(aminomethyl)-2-ethylpropanedioate
SMILESCCOC(=O)C(CC)(CN)C(=O)Oc1ccncc1
InChIInChI=1S/C13H18N2O4/c1-3-13(9-14,11(16)18-4-2)12(17)19-10-5-7-15-8-6-10/h5-8H,3-4,9,14H2,1-2H3
InChIKeyVSJNLXKJBIZROJ-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.91
Rot. Bonds6

About 1-O-ethyl 3-O-pyridin-4-yl 2-(aminomethyl)-2-ethylpropanedioate

1-O-ethyl 3-O-pyridin-4-yl 2-(aminomethyl)-2-ethylpropanedioate (PubChem CID 18949137) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 1-O-ethyl 3-O-pyridin-4-yl 2-(aminomethyl)-2-ethylpropanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-pyridin-4-yl 2-(aminomethyl)-2-ethylpropanedioate
PubChem CID18949137
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name1-O-ethyl 3-O-pyridin-4-yl 2-(aminomethyl)-2-ethylpropanedioate
SMILESCCOC(=O)C(CC)(CN)C(=O)Oc1ccncc1
InChIInChI=1S/C13H18N2O4/c1-3-13(9-14,11(16)18-4-2)12(17)19-10-5-7-15-8-6-10/h5-8H,3-4,9,14H2,1-2H3
InChIKeyVSJNLXKJBIZROJ-UHFFFAOYSA-N
XLogP0.91
TPSA91.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-O-ethyl 3-O-pyridin-4-yl 2-(aminomethyl)-2-ethylpropanedioate 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 1-O-ethyl 3-O-pyridin-4-yl 2-(aminomethyl)-2-ethylpropanedioate?
The IUPAC name of 1-O-ethyl 3-O-pyridin-4-yl 2-(aminomethyl)-2-ethylpropanedioate (CID 18949137) is 1-O-ethyl 3-O-pyridin-4-yl 2-(aminomethyl)-2-ethylpropanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-pyridin-4-yl 2-(aminomethyl)-2-ethylpropanedioate?
The canonical SMILES for 1-O-ethyl 3-O-pyridin-4-yl 2-(aminomethyl)-2-ethylpropanedioate is CCOC(=O)C(CC)(CN)C(=O)Oc1ccncc1.
What is the InChIKey of 1-O-ethyl 3-O-pyridin-4-yl 2-(aminomethyl)-2-ethylpropanedioate?
The InChIKey is VSJNLXKJBIZROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-3-13(9-14,11(16)18-4-2)12(17)19-10-5-7-15-8-6-10/h5-8H,3-4,9,14H2,1-2H3.
What are the key properties of 1-O-ethyl 3-O-pyridin-4-yl 2-(aminomethyl)-2-ethylpropanedioate?
1-O-ethyl 3-O-pyridin-4-yl 2-(aminomethyl)-2-ethylpropanedioate has a molecular weight of 266.30 g/mol, XLogP of 0.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-pyridin-4-yl 2-(aminomethyl)-2-ethylpropanedioate is sourced from PubChem (CID 18949137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).