methyl 2-diazo-5-(4-fluorophenyl)-3-oxopentanoate

C12H11FN2O3 — CID 91322422

IUPACmethyl 2-diazo-5-(4-fluorophenyl)-3-oxopentanoate
SMILESCOC(=O)C(=[N+]=[N-])C(=O)CCc1ccc(F)cc1
InChIInChI=1S/C12H11FN2O3/c1-18-12(17)11(15-14)10(16)7-4-8-2-5-9(13)6-3-8/h2-3,5-6H,4,7H2,1H3
InChIKeyJKCKVUIWURSOSP-UHFFFAOYSA-N
MW250.23 g/mol
LogP1.17
Rot. Bonds5

About methyl 2-diazo-5-(4-fluorophenyl)-3-oxopentanoate

methyl 2-diazo-5-(4-fluorophenyl)-3-oxopentanoate (PubChem CID 91322422) has the molecular formula C12H11FN2O3 and a molecular weight of 250.23 g/mol. Its IUPAC name is methyl 2-diazo-5-(4-fluorophenyl)-3-oxopentanoate.

Molecular Properties

Compound Namemethyl 2-diazo-5-(4-fluorophenyl)-3-oxopentanoate
PubChem CID91322422
Molecular FormulaC12H11FN2O3
Molecular Weight250.23 g/mol
Exact Mass250.08
IUPAC Namemethyl 2-diazo-5-(4-fluorophenyl)-3-oxopentanoate
SMILESCOC(=O)C(=[N+]=[N-])C(=O)CCc1ccc(F)cc1
InChIInChI=1S/C12H11FN2O3/c1-18-12(17)11(15-14)10(16)7-4-8-2-5-9(13)6-3-8/h2-3,5-6H,4,7H2,1H3
InChIKeyJKCKVUIWURSOSP-UHFFFAOYSA-N
XLogP1.17
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.23
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

methyl 4-(4-fluorophenyl)-2-oxobutanoate
CID 18370211
ethyl 4-(4-fluorophenyl)-2-oxobutanoate
CID 18370942
methyl 3-[4-(4-fluorophenyl)phenyl]propanoate
CID 67181950
methyl 2-[2-(4-fluorophenyl)ethylamino]-2-oxoacetate
CID 112616592
methyl 4-(4-chlorophenyl)-2-oxobutanoate
CID 18370340
4-diazo-1-(4-methoxyphenyl)pentan-3-one
CID 85408653
methyl 2-diazo-3-oxononanoate
CID 139842645
4-(4-diazo-3,5-dioxohexyl)benzenesulfonamide
CID 54351421
ethane;3-(4-fluorophenyl)propanoic acid
CID 142046245
4-diazo-5-methoxy-3,5-dioxopentanoic acid
CID 137256579
3-(4-fluorophenyl)-N-(2-methoxyethyl)propanamide
CID 70870353
3-(4-fluorophenyl)-N-(2-methoxyethoxy)propanamide
CID 79676858

Frequently Asked Questions

What is the IUPAC name of methyl 2-diazo-5-(4-fluorophenyl)-3-oxopentanoate?
The IUPAC name of methyl 2-diazo-5-(4-fluorophenyl)-3-oxopentanoate (CID 91322422) is methyl 2-diazo-5-(4-fluorophenyl)-3-oxopentanoate.
What is the SMILES notation for methyl 2-diazo-5-(4-fluorophenyl)-3-oxopentanoate?
The canonical SMILES for methyl 2-diazo-5-(4-fluorophenyl)-3-oxopentanoate is COC(=O)C(=[N+]=[N-])C(=O)CCc1ccc(F)cc1.
What is the InChIKey of methyl 2-diazo-5-(4-fluorophenyl)-3-oxopentanoate?
The InChIKey is JKCKVUIWURSOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O3/c1-18-12(17)11(15-14)10(16)7-4-8-2-5-9(13)6-3-8/h2-3,5-6H,4,7H2,1H3.
What are the key properties of methyl 2-diazo-5-(4-fluorophenyl)-3-oxopentanoate?
methyl 2-diazo-5-(4-fluorophenyl)-3-oxopentanoate has a molecular weight of 250.23 g/mol, XLogP of 1.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-diazo-5-(4-fluorophenyl)-3-oxopentanoate is sourced from PubChem (CID 91322422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).