methyl 2-diazo-3-oxo-4-(4-oxo-1-phenylmethoxyazetidin-2-yl)butanoate

C15H15N3O5 — CID 54539795

IUPACmethyl 2-diazo-3-oxo-4-(4-oxo-1-phenylmethoxyazetidin-2-yl)butanoate
SMILESCOC(=O)C(=[N+]=[N-])C(=O)CC1CC(=O)N1OCc1ccccc1
InChIInChI=1S/C15H15N3O5/c1-22-15(21)14(17-16)12(19)7-11-8-13(20)18(11)23-9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3
InChIKeyZCINCMCSPXMBKE-UHFFFAOYSA-N
MW317.30 g/mol
LogP0.52
Rot. Bonds7

About methyl 2-diazo-3-oxo-4-(4-oxo-1-phenylmethoxyazetidin-2-yl)butanoate

methyl 2-diazo-3-oxo-4-(4-oxo-1-phenylmethoxyazetidin-2-yl)butanoate (PubChem CID 54539795) has the molecular formula C15H15N3O5 and a molecular weight of 317.30 g/mol. Its IUPAC name is methyl 2-diazo-3-oxo-4-(4-oxo-1-phenylmethoxyazetidin-2-yl)butanoate.

Molecular Properties

Compound Namemethyl 2-diazo-3-oxo-4-(4-oxo-1-phenylmethoxyazetidin-2-yl)butanoate
PubChem CID54539795
Molecular FormulaC15H15N3O5
Molecular Weight317.30 g/mol
Exact Mass317.10
IUPAC Namemethyl 2-diazo-3-oxo-4-(4-oxo-1-phenylmethoxyazetidin-2-yl)butanoate
SMILESCOC(=O)C(=[N+]=[N-])C(=O)CC1CC(=O)N1OCc1ccccc1
InChIInChI=1S/C15H15N3O5/c1-22-15(21)14(17-16)12(19)7-11-8-13(20)18(11)23-9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3
InChIKeyZCINCMCSPXMBKE-UHFFFAOYSA-N
XLogP0.52
TPSA109.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', '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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-diazo-3-oxo-4-(4-oxo-1-phenylmethoxyazetidin-2-yl)butanoate?
The IUPAC name of methyl 2-diazo-3-oxo-4-(4-oxo-1-phenylmethoxyazetidin-2-yl)butanoate (CID 54539795) is methyl 2-diazo-3-oxo-4-(4-oxo-1-phenylmethoxyazetidin-2-yl)butanoate.
What is the SMILES notation for methyl 2-diazo-3-oxo-4-(4-oxo-1-phenylmethoxyazetidin-2-yl)butanoate?
The canonical SMILES for methyl 2-diazo-3-oxo-4-(4-oxo-1-phenylmethoxyazetidin-2-yl)butanoate is COC(=O)C(=[N+]=[N-])C(=O)CC1CC(=O)N1OCc1ccccc1.
What is the InChIKey of methyl 2-diazo-3-oxo-4-(4-oxo-1-phenylmethoxyazetidin-2-yl)butanoate?
The InChIKey is ZCINCMCSPXMBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O5/c1-22-15(21)14(17-16)12(19)7-11-8-13(20)18(11)23-9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3.
What are the key properties of methyl 2-diazo-3-oxo-4-(4-oxo-1-phenylmethoxyazetidin-2-yl)butanoate?
methyl 2-diazo-3-oxo-4-(4-oxo-1-phenylmethoxyazetidin-2-yl)butanoate has a molecular weight of 317.30 g/mol, XLogP of 0.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-diazo-3-oxo-4-(4-oxo-1-phenylmethoxyazetidin-2-yl)butanoate is sourced from PubChem (CID 54539795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).