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

C12H13N3O3 — CID 86139053

IUPACethyl 3-(benzylamino)-2-diazo-3-oxopropanoate
SMILESCCOC(=O)C(=[N+]=[N-])C(=O)NCc1ccccc1
InChIInChI=1S/C12H13N3O3/c1-2-18-12(17)10(15-13)11(16)14-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,14,16)
InChIKeyPTWQFOKKNAWWOW-UHFFFAOYSA-N
MW247.25 g/mol
LogP0.54
Rot. Bonds5

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

ethyl 3-(benzylamino)-2-diazo-3-oxopropanoate (PubChem CID 86139053) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is ethyl 3-(benzylamino)-2-diazo-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(benzylamino)-2-diazo-3-oxopropanoate
PubChem CID86139053
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Nameethyl 3-(benzylamino)-2-diazo-3-oxopropanoate
SMILESCCOC(=O)C(=[N+]=[N-])C(=O)NCc1ccccc1
InChIInChI=1S/C12H13N3O3/c1-2-18-12(17)10(15-13)11(16)14-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,14,16)
InChIKeyPTWQFOKKNAWWOW-UHFFFAOYSA-N
XLogP0.54
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.54
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-benzyl-2-diazo-3-oxobutanamide
CID 657651
Ethyl 1-benzyl-5-hydroxy-1H-1,2,3-triazole-4-carboxylate
CID 2748772
Ethyl 5-hydroxy-3-phenyl-1,2,4-triazine-6-carboxylate
CID 135439813
methyl 1-benzyl-5-hydroxy-1H-1,2,3-triazole-4-carboxylate
CID 338352
Ethyl 3-[(4-fluorophenyl)methylamino]-3-oxo-propanoate
CID 56675230
methyl (2S)-3-(benzylamino)-2-fluoro-3-oxopropanoate
CID 139189442
Ethyl 2-diazo-3-(dibenzylamino)-3-oxopropanoate
CID 132608804
Methyl 3-(benzylamino)-3-oxopropanoate
CID 11148446
Ethyl 3-(benzylamino)-3-oxopropanoate
CID 11379032
N-benzyl 3-methoxypropionamide
CID 59651317
Ethyl 3-[benzyl(tert-butyl)amino]-2-diazo-3-oxopropanoate
CID 102210379
Ethyl 3-oxo-3-(1-phenylethylamino)propanimidate;hydrochloride
CID 359800

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(benzylamino)-2-diazo-3-oxopropanoate?
The IUPAC name of ethyl 3-(benzylamino)-2-diazo-3-oxopropanoate (CID 86139053) is ethyl 3-(benzylamino)-2-diazo-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(benzylamino)-2-diazo-3-oxopropanoate?
The canonical SMILES for ethyl 3-(benzylamino)-2-diazo-3-oxopropanoate is CCOC(=O)C(=[N+]=[N-])C(=O)NCc1ccccc1.
What is the InChIKey of ethyl 3-(benzylamino)-2-diazo-3-oxopropanoate?
The InChIKey is PTWQFOKKNAWWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-2-18-12(17)10(15-13)11(16)14-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,14,16).
What are the key properties of ethyl 3-(benzylamino)-2-diazo-3-oxopropanoate?
ethyl 3-(benzylamino)-2-diazo-3-oxopropanoate has a molecular weight of 247.25 g/mol, XLogP of 0.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(benzylamino)-2-diazo-3-oxopropanoate is sourced from PubChem (CID 86139053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).