methyl 3-[benzoyl(but-3-enyl)amino]-2-diazo-3-oxopropanoate

C15H15N3O4 — CID 85349781

IUPACmethyl 3-[benzoyl(but-3-enyl)amino]-2-diazo-3-oxopropanoate
SMILESC=CCCN(C(=O)C(=[N+]=[N-])C(=O)OC)C(=O)c1ccccc1
InChIInChI=1S/C15H15N3O4/c1-3-4-10-18(13(19)11-8-6-5-7-9-11)14(20)12(17-16)15(21)22-2/h3,5-9H,1,4,10H2,2H3
InChIKeyFWFPETJPDADZFS-UHFFFAOYSA-N
MW301.30 g/mol
LogP1.08
Rot. Bonds6

About methyl 3-[benzoyl(but-3-enyl)amino]-2-diazo-3-oxopropanoate

methyl 3-[benzoyl(but-3-enyl)amino]-2-diazo-3-oxopropanoate (PubChem CID 85349781) has the molecular formula C15H15N3O4 and a molecular weight of 301.30 g/mol. Its IUPAC name is methyl 3-[benzoyl(but-3-enyl)amino]-2-diazo-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[benzoyl(but-3-enyl)amino]-2-diazo-3-oxopropanoate
PubChem CID85349781
Molecular FormulaC15H15N3O4
Molecular Weight301.30 g/mol
Exact Mass301.11
IUPAC Namemethyl 3-[benzoyl(but-3-enyl)amino]-2-diazo-3-oxopropanoate
SMILESC=CCCN(C(=O)C(=[N+]=[N-])C(=O)OC)C(=O)c1ccccc1
InChIInChI=1S/C15H15N3O4/c1-3-4-10-18(13(19)11-8-6-5-7-9-11)14(20)12(17-16)15(21)22-2/h3,5-9H,1,4,10H2,2H3
InChIKeyFWFPETJPDADZFS-UHFFFAOYSA-N
XLogP1.08
TPSA100.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Benzoic acid, 1-(3-methoxy-3-oxopropyl)-2,2-dimethylhydrazide
CID 13670212
Methyl 3-(1-benzoyl-2,2-dimethylhydrazinyl)-2-methylpropanoate
CID 13670218
Benzoic acid, 1-(3-ethoxy-3-oxopropyl)-2,2-dimethylhydrazide
CID 24835171
Ethyl 3-[benzyl(tert-butyl)amino]-2-diazo-3-oxopropanoate
CID 102210379
methyl-N-benzoylmalonamate
CID 11345054
dimethyl (e)-2-[(N-benzoyl-N-cyclohexylamino)carbonyl]-2-butenedioate
CID 25017430
Methyl 3-[benzyl(tert-butyl)amino]-2-diazo-3-oxopropanoate
CID 85378274
Methyl 3-[benzoyl(methyl)amino]-2-diazo-3-oxopropanoate
CID 85385977
Ethyl 3-benzamido-2-diazo-3-oxopropanoate
CID 86217957
Methyl 3-[benzoyl(methyl)amino]-3-oxopropanoate
CID 121013938
diethyl (e)-2-[(N-benzoyl-N-cyclohexylamino)carbonyl]-2-butenedioate
CID 129843132
ethyl 1-benzoyl-5-oxo-2H-triazole-4-carboxylate
CID 134909833

Frequently Asked Questions

What is the IUPAC name of methyl 3-[benzoyl(but-3-enyl)amino]-2-diazo-3-oxopropanoate?
The IUPAC name of methyl 3-[benzoyl(but-3-enyl)amino]-2-diazo-3-oxopropanoate (CID 85349781) is methyl 3-[benzoyl(but-3-enyl)amino]-2-diazo-3-oxopropanoate.
What is the SMILES notation for methyl 3-[benzoyl(but-3-enyl)amino]-2-diazo-3-oxopropanoate?
The canonical SMILES for methyl 3-[benzoyl(but-3-enyl)amino]-2-diazo-3-oxopropanoate is C=CCCN(C(=O)C(=[N+]=[N-])C(=O)OC)C(=O)c1ccccc1.
What is the InChIKey of methyl 3-[benzoyl(but-3-enyl)amino]-2-diazo-3-oxopropanoate?
The InChIKey is FWFPETJPDADZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4/c1-3-4-10-18(13(19)11-8-6-5-7-9-11)14(20)12(17-16)15(21)22-2/h3,5-9H,1,4,10H2,2H3.
What are the key properties of methyl 3-[benzoyl(but-3-enyl)amino]-2-diazo-3-oxopropanoate?
methyl 3-[benzoyl(but-3-enyl)amino]-2-diazo-3-oxopropanoate has a molecular weight of 301.30 g/mol, XLogP of 1.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[benzoyl(but-3-enyl)amino]-2-diazo-3-oxopropanoate is sourced from PubChem (CID 85349781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).