4-O-ethyl 1-O-methyl 3-diazo-2-[1-(3-phenylpropanoyloxy)ethyl]-2-trimethylsilyloxybutanedioate

C21H30N2O7Si — CID 101010205

IUPAC4-O-ethyl 1-O-methyl 3-diazo-2-[1-(3-phenylpropanoyloxy)ethyl]-2-trimethylsilyloxybutanedioate
SMILESCCOC(=O)C(=[N+]=[N-])C(O[Si](C)(C)C)(C(=O)OC)C(C)OC(=O)CCc1ccccc1
InChIInChI=1S/C21H30N2O7Si/c1-7-28-19(25)18(23-22)21(20(26)27-3,30-31(4,5)6)15(2)29-17(24)14-13-16-11-9-8-10-12-16/h8-12,15H,7,13-14H2,1-6H3
InChIKeyAEPFCENFYQJSET-UHFFFAOYSA-N
MW450.56 g/mol
LogP2.55
Rot. Bonds11

About 4-O-ethyl 1-O-methyl 3-diazo-2-[1-(3-phenylpropanoyloxy)ethyl]-2-trimethylsilyloxybutanedioate

4-O-ethyl 1-O-methyl 3-diazo-2-[1-(3-phenylpropanoyloxy)ethyl]-2-trimethylsilyloxybutanedioate (PubChem CID 101010205) has the molecular formula C21H30N2O7Si and a molecular weight of 450.56 g/mol. Its IUPAC name is 4-O-ethyl 1-O-methyl 3-diazo-2-[1-(3-phenylpropanoyloxy)ethyl]-2-trimethylsilyloxybutanedioate.

Molecular Properties

Compound Name4-O-ethyl 1-O-methyl 3-diazo-2-[1-(3-phenylpropanoyloxy)ethyl]-2-trimethylsilyloxybutanedioate
PubChem CID101010205
Molecular FormulaC21H30N2O7Si
Molecular Weight450.56 g/mol
Exact Mass450.18
IUPAC Name4-O-ethyl 1-O-methyl 3-diazo-2-[1-(3-phenylpropanoyloxy)ethyl]-2-trimethylsilyloxybutanedioate
SMILESCCOC(=O)C(=[N+]=[N-])C(O[Si](C)(C)C)(C(=O)OC)C(C)OC(=O)CCc1ccccc1
InChIInChI=1S/C21H30N2O7Si/c1-7-28-19(25)18(23-22)21(20(26)27-3,30-31(4,5)6)15(2)29-17(24)14-13-16-11-9-8-10-12-16/h8-12,15H,7,13-14H2,1-6H3
InChIKeyAEPFCENFYQJSET-UHFFFAOYSA-N
XLogP2.55
TPSA124.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-O-ethyl 1-O-methyl 3-diazo-2-[1-(3-phenylpropanoyloxy)ethyl]-2-trimethylsilyloxybutanedioate 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 4-O-ethyl 1-O-methyl 3-diazo-2-[1-(3-phenylpropanoyloxy)ethyl]-2-trimethylsilyloxybutanedioate?
The IUPAC name of 4-O-ethyl 1-O-methyl 3-diazo-2-[1-(3-phenylpropanoyloxy)ethyl]-2-trimethylsilyloxybutanedioate (CID 101010205) is 4-O-ethyl 1-O-methyl 3-diazo-2-[1-(3-phenylpropanoyloxy)ethyl]-2-trimethylsilyloxybutanedioate.
What is the SMILES notation for 4-O-ethyl 1-O-methyl 3-diazo-2-[1-(3-phenylpropanoyloxy)ethyl]-2-trimethylsilyloxybutanedioate?
The canonical SMILES for 4-O-ethyl 1-O-methyl 3-diazo-2-[1-(3-phenylpropanoyloxy)ethyl]-2-trimethylsilyloxybutanedioate is CCOC(=O)C(=[N+]=[N-])C(O[Si](C)(C)C)(C(=O)OC)C(C)OC(=O)CCc1ccccc1.
What is the InChIKey of 4-O-ethyl 1-O-methyl 3-diazo-2-[1-(3-phenylpropanoyloxy)ethyl]-2-trimethylsilyloxybutanedioate?
The InChIKey is AEPFCENFYQJSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O7Si/c1-7-28-19(25)18(23-22)21(20(26)27-3,30-31(4,5)6)15(2)29-17(24)14-13-16-11-9-8-10-12-16/h8-12,15H,7,13-14H2,1-6H3.
What are the key properties of 4-O-ethyl 1-O-methyl 3-diazo-2-[1-(3-phenylpropanoyloxy)ethyl]-2-trimethylsilyloxybutanedioate?
4-O-ethyl 1-O-methyl 3-diazo-2-[1-(3-phenylpropanoyloxy)ethyl]-2-trimethylsilyloxybutanedioate has a molecular weight of 450.56 g/mol, XLogP of 2.55, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 1-O-methyl 3-diazo-2-[1-(3-phenylpropanoyloxy)ethyl]-2-trimethylsilyloxybutanedioate is sourced from PubChem (CID 101010205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).