ethyl 2-diazo-3-(dibenzylamino)-3-oxopropanoate

C19H19N3O3 — CID 132608804

IUPACethyl 2-diazo-3-(dibenzylamino)-3-oxopropanoate
SMILESCCOC(=O)C(=[N+]=[N-])C(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C19H19N3O3/c1-2-25-19(24)17(21-20)18(23)22(13-15-9-5-3-6-10-15)14-16-11-7-4-8-12-16/h3-12H,2,13-14H2,1H3
InChIKeyCGZPJCUZGRTEAT-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.45
Rot. Bonds7

About ethyl 2-diazo-3-(dibenzylamino)-3-oxopropanoate

ethyl 2-diazo-3-(dibenzylamino)-3-oxopropanoate (PubChem CID 132608804) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is ethyl 2-diazo-3-(dibenzylamino)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-diazo-3-(dibenzylamino)-3-oxopropanoate
PubChem CID132608804
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Nameethyl 2-diazo-3-(dibenzylamino)-3-oxopropanoate
SMILESCCOC(=O)C(=[N+]=[N-])C(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C19H19N3O3/c1-2-25-19(24)17(21-20)18(23)22(13-15-9-5-3-6-10-15)14-16-11-7-4-8-12-16/h3-12H,2,13-14H2,1H3
InChIKeyCGZPJCUZGRTEAT-UHFFFAOYSA-N
XLogP2.45
TPSA83.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze ethyl 2-diazo-3-(dibenzylamino)-3-oxopropanoate with MolForge

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

Launch Full Analysis

Related Compounds

Ethyl 1-benzyl-5-hydroxy-1H-1,2,3-triazole-4-carboxylate
CID 2748772
methyl 1-benzyl-5-hydroxy-1H-1,2,3-triazole-4-carboxylate
CID 338352
Malonic acid dibenzylamide
CID 62231246
Ethyl 3-[benzyl(tert-butyl)amino]-2-diazo-3-oxopropanoate
CID 102210379
Methyl 4-(3,4-difluorobenzyl)-3-oxo-3,4-dihydropyrazine-2-carboxylate
CID 58443085
Ethyl 3-[(3-ethoxy-3-oxopropyl)-[(4-fluorophenyl)methyl]amino]-3-oxopropanoate
CID 58857948
Ethyl 3-[3-(dibenzylamino)pyrrolidin-1-yl]-2,2-difluoro-3-oxopropanoate
CID 163295375
Ethyl 3-(benzyl-acetamino)propanoate
CID 14922098
methyl 3-[[(E)-4-acetyloxybut-2-enyl]-benzylamino]-3-oxopropanoate
CID 10853067
methyl 3-[[(Z)-4-acetyloxybut-2-enyl]-benzylamino]-3-oxopropanoate
CID 10853068
Ethyl 3-[benzyl(prop-2-enyl)amino]-3-oxopropanoate
CID 15198260
Methyl 3-[benzyl(tert-butyl)amino]-2-diazo-3-oxopropanoate
CID 85378274

Frequently Asked Questions

What is the IUPAC name of ethyl 2-diazo-3-(dibenzylamino)-3-oxopropanoate?
The IUPAC name of ethyl 2-diazo-3-(dibenzylamino)-3-oxopropanoate (CID 132608804) is ethyl 2-diazo-3-(dibenzylamino)-3-oxopropanoate.
What is the SMILES notation for ethyl 2-diazo-3-(dibenzylamino)-3-oxopropanoate?
The canonical SMILES for ethyl 2-diazo-3-(dibenzylamino)-3-oxopropanoate is CCOC(=O)C(=[N+]=[N-])C(=O)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of ethyl 2-diazo-3-(dibenzylamino)-3-oxopropanoate?
The InChIKey is CGZPJCUZGRTEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-2-25-19(24)17(21-20)18(23)22(13-15-9-5-3-6-10-15)14-16-11-7-4-8-12-16/h3-12H,2,13-14H2,1H3.
What are the key properties of ethyl 2-diazo-3-(dibenzylamino)-3-oxopropanoate?
ethyl 2-diazo-3-(dibenzylamino)-3-oxopropanoate has a molecular weight of 337.38 g/mol, XLogP of 2.45, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-diazo-3-(dibenzylamino)-3-oxopropanoate is sourced from PubChem (CID 132608804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).