methyl (E,2S)-2-amino-6-fluoro-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate

C11H16FN3O4 — CID 58606469

IUPACmethyl (E,2S)-2-amino-6-fluoro-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate
SMILESCOC(=O)[C@@H](N)CC/C=C(/F)Cn1c(C)noc1=O
InChIInChI=1S/C11H16FN3O4/c1-7-14-19-11(17)15(7)6-8(12)4-3-5-9(13)10(16)18-2/h4,9H,3,5-6,13H2,1-2H3/b8-4+/t9-/m0/s1
InChIKeyVUDNDDFZBLLWNN-SGDMMICCSA-N
MW273.26 g/mol
LogP0.28
Rot. Bonds6

About methyl (E,2S)-2-amino-6-fluoro-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate

methyl (E,2S)-2-amino-6-fluoro-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate (PubChem CID 58606469) has the molecular formula C11H16FN3O4 and a molecular weight of 273.26 g/mol. Its IUPAC name is methyl (E,2S)-2-amino-6-fluoro-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate.

Molecular Properties

Compound Namemethyl (E,2S)-2-amino-6-fluoro-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate
PubChem CID58606469
Molecular FormulaC11H16FN3O4
Molecular Weight273.26 g/mol
Exact Mass273.11
IUPAC Namemethyl (E,2S)-2-amino-6-fluoro-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate
SMILESCOC(=O)[C@@H](N)CC/C=C(/F)Cn1c(C)noc1=O
InChIInChI=1S/C11H16FN3O4/c1-7-14-19-11(17)15(7)6-8(12)4-3-5-9(13)10(16)18-2/h4,9H,3,5-6,13H2,1-2H3/b8-4+/t9-/m0/s1
InChIKeyVUDNDDFZBLLWNN-SGDMMICCSA-N
XLogP0.28
TPSA100.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.26
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (E,2S)-2-amino-6-fluoro-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate?
The IUPAC name of methyl (E,2S)-2-amino-6-fluoro-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate (CID 58606469) is methyl (E,2S)-2-amino-6-fluoro-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate.
What is the SMILES notation for methyl (E,2S)-2-amino-6-fluoro-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate?
The canonical SMILES for methyl (E,2S)-2-amino-6-fluoro-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate is COC(=O)[C@@H](N)CC/C=C(/F)Cn1c(C)noc1=O.
What is the InChIKey of methyl (E,2S)-2-amino-6-fluoro-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate?
The InChIKey is VUDNDDFZBLLWNN-SGDMMICCSA-N. The full InChI is InChI=1S/C11H16FN3O4/c1-7-14-19-11(17)15(7)6-8(12)4-3-5-9(13)10(16)18-2/h4,9H,3,5-6,13H2,1-2H3/b8-4+/t9-/m0/s1.
What are the key properties of methyl (E,2S)-2-amino-6-fluoro-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate?
methyl (E,2S)-2-amino-6-fluoro-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate has a molecular weight of 273.26 g/mol, XLogP of 0.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2S)-2-amino-6-fluoro-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate is sourced from PubChem (CID 58606469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).