diethyl 2-amino-2-[(3,4-dimethoxyphenyl)methyl]propanedioate

C16H23NO6 — CID 101481370

IUPACdiethyl 2-amino-2-[(3,4-dimethoxyphenyl)methyl]propanedioate
SMILESCCOC(=O)C(N)(Cc1ccc(OC)c(OC)c1)C(=O)OCC
InChIInChI=1S/C16H23NO6/c1-5-22-14(18)16(17,15(19)23-6-2)10-11-7-8-12(20-3)13(9-11)21-4/h7-9H,5-6,10,17H2,1-4H3
InChIKeyWGBGDAIZZVDVLT-UHFFFAOYSA-N
MW325.36 g/mol
LogP1.07
Rot. Bonds8

About diethyl 2-amino-2-[(3,4-dimethoxyphenyl)methyl]propanedioate

diethyl 2-amino-2-[(3,4-dimethoxyphenyl)methyl]propanedioate (PubChem CID 101481370) has the molecular formula C16H23NO6 and a molecular weight of 325.36 g/mol. Its IUPAC name is diethyl 2-amino-2-[(3,4-dimethoxyphenyl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-amino-2-[(3,4-dimethoxyphenyl)methyl]propanedioate
PubChem CID101481370
Molecular FormulaC16H23NO6
Molecular Weight325.36 g/mol
Exact Mass325.15
IUPAC Namediethyl 2-amino-2-[(3,4-dimethoxyphenyl)methyl]propanedioate
SMILESCCOC(=O)C(N)(Cc1ccc(OC)c(OC)c1)C(=O)OCC
InChIInChI=1S/C16H23NO6/c1-5-22-14(18)16(17,15(19)23-6-2)10-11-7-8-12(20-3)13(9-11)21-4/h7-9H,5-6,10,17H2,1-4H3
InChIKeyWGBGDAIZZVDVLT-UHFFFAOYSA-N
XLogP1.07
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze diethyl 2-amino-2-[(3,4-dimethoxyphenyl)methyl]propanedioate 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 diethyl 2-amino-2-[(3,4-dimethoxyphenyl)methyl]propanedioate?
The IUPAC name of diethyl 2-amino-2-[(3,4-dimethoxyphenyl)methyl]propanedioate (CID 101481370) is diethyl 2-amino-2-[(3,4-dimethoxyphenyl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-amino-2-[(3,4-dimethoxyphenyl)methyl]propanedioate?
The canonical SMILES for diethyl 2-amino-2-[(3,4-dimethoxyphenyl)methyl]propanedioate is CCOC(=O)C(N)(Cc1ccc(OC)c(OC)c1)C(=O)OCC.
What is the InChIKey of diethyl 2-amino-2-[(3,4-dimethoxyphenyl)methyl]propanedioate?
The InChIKey is WGBGDAIZZVDVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO6/c1-5-22-14(18)16(17,15(19)23-6-2)10-11-7-8-12(20-3)13(9-11)21-4/h7-9H,5-6,10,17H2,1-4H3.
What are the key properties of diethyl 2-amino-2-[(3,4-dimethoxyphenyl)methyl]propanedioate?
diethyl 2-amino-2-[(3,4-dimethoxyphenyl)methyl]propanedioate has a molecular weight of 325.36 g/mol, XLogP of 1.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-amino-2-[(3,4-dimethoxyphenyl)methyl]propanedioate is sourced from PubChem (CID 101481370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).