methyl (5S)-2-diazo-5-(3-fluorophenyl)-3-oxohept-6-enoate

C14H13FN2O3 — CID 86757877

IUPACmethyl (5S)-2-diazo-5-(3-fluorophenyl)-3-oxohept-6-enoate
SMILESC=C[C@H](CC(=O)C(=[N+]=[N-])C(=O)OC)c1cccc(F)c1
InChIInChI=1S/C14H13FN2O3/c1-3-9(10-5-4-6-11(15)7-10)8-12(18)13(17-16)14(19)20-2/h3-7,9H,1,8H2,2H3/t9-/m1/s1
InChIKeyLWNKLRMOVKVBBQ-SECBINFHSA-N
MW276.27 g/mol
LogP1.90
Rot. Bonds6

About methyl (5S)-2-diazo-5-(3-fluorophenyl)-3-oxohept-6-enoate

methyl (5S)-2-diazo-5-(3-fluorophenyl)-3-oxohept-6-enoate (PubChem CID 86757877) has the molecular formula C14H13FN2O3 and a molecular weight of 276.27 g/mol. Its IUPAC name is methyl (5S)-2-diazo-5-(3-fluorophenyl)-3-oxohept-6-enoate.

Molecular Properties

Compound Namemethyl (5S)-2-diazo-5-(3-fluorophenyl)-3-oxohept-6-enoate
PubChem CID86757877
Molecular FormulaC14H13FN2O3
Molecular Weight276.27 g/mol
Exact Mass276.09
IUPAC Namemethyl (5S)-2-diazo-5-(3-fluorophenyl)-3-oxohept-6-enoate
SMILESC=C[C@H](CC(=O)C(=[N+]=[N-])C(=O)OC)c1cccc(F)c1
InChIInChI=1S/C14H13FN2O3/c1-3-9(10-5-4-6-11(15)7-10)8-12(18)13(17-16)14(19)20-2/h3-7,9H,1,8H2,2H3/t9-/m1/s1
InChIKeyLWNKLRMOVKVBBQ-SECBINFHSA-N
XLogP1.90
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 51.90
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

(1Z)-2-Diazonio-3-methoxy-3-oxo-1-phenylprop-1-en-1-olate
CID 3755895
Methyl 2-[(2-fluorophenyl)methyl]-3-oxobutanoate
CID 2758965
Methyl 2-diazo-2-(2-fluorophenyl)acetate
CID 73062244
Methyl 2-diazo-2-(4-fluorophenyl)acetate
CID 74073861
Methyl 2-diazo-3-(4-fluorophenyl)-3-oxopropanoate
CID 76216836
Ethyl 2-diazo-3-(2-fluorophenyl)-3-oxopropanoate
CID 76818128
Ethyl 2-diazo-3-(4-fluorophenyl)-3-oxopropanoate
CID 137015078
Methyl 2-diazo-2-(3-fluorophenyl)acetate
CID 137292069
Acetic acid, benzoyldiazo-, ethyl ester
CID 605325
Methyl 2-diazo-3-oxo-4-phenylbutanoate
CID 101260568
Methyl 2-diazo-2-[2-(3-fluorophenyl)phenyl]acetate
CID 101809639
Ethyl 2-diazo-3-(3-fluorophenyl)propanoate
CID 137316247

Frequently Asked Questions

What is the IUPAC name of methyl (5S)-2-diazo-5-(3-fluorophenyl)-3-oxohept-6-enoate?
The IUPAC name of methyl (5S)-2-diazo-5-(3-fluorophenyl)-3-oxohept-6-enoate (CID 86757877) is methyl (5S)-2-diazo-5-(3-fluorophenyl)-3-oxohept-6-enoate.
What is the SMILES notation for methyl (5S)-2-diazo-5-(3-fluorophenyl)-3-oxohept-6-enoate?
The canonical SMILES for methyl (5S)-2-diazo-5-(3-fluorophenyl)-3-oxohept-6-enoate is C=C[C@H](CC(=O)C(=[N+]=[N-])C(=O)OC)c1cccc(F)c1.
What is the InChIKey of methyl (5S)-2-diazo-5-(3-fluorophenyl)-3-oxohept-6-enoate?
The InChIKey is LWNKLRMOVKVBBQ-SECBINFHSA-N. The full InChI is InChI=1S/C14H13FN2O3/c1-3-9(10-5-4-6-11(15)7-10)8-12(18)13(17-16)14(19)20-2/h3-7,9H,1,8H2,2H3/t9-/m1/s1.
What are the key properties of methyl (5S)-2-diazo-5-(3-fluorophenyl)-3-oxohept-6-enoate?
methyl (5S)-2-diazo-5-(3-fluorophenyl)-3-oxohept-6-enoate has a molecular weight of 276.27 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S)-2-diazo-5-(3-fluorophenyl)-3-oxohept-6-enoate is sourced from PubChem (CID 86757877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).