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

C12H18FN3O4 — CID 23394339

IUPACmethyl (Z)-2-amino-6-fluoro-2-methyl-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate
SMILESCOC(=O)C(C)(N)CC/C=C(\F)Cn1c(C)noc1=O
InChIInChI=1S/C12H18FN3O4/c1-8-15-20-11(18)16(8)7-9(13)5-4-6-12(2,14)10(17)19-3/h5H,4,6-7,14H2,1-3H3/b9-5-
InChIKeyIKOJZGRBFGHGMI-UITAMQMPSA-N
MW287.29 g/mol
LogP0.67
Rot. Bonds6

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

methyl (Z)-2-amino-6-fluoro-2-methyl-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate (PubChem CID 23394339) has the molecular formula C12H18FN3O4 and a molecular weight of 287.29 g/mol. Its IUPAC name is methyl (Z)-2-amino-6-fluoro-2-methyl-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-amino-6-fluoro-2-methyl-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate
PubChem CID23394339
Molecular FormulaC12H18FN3O4
Molecular Weight287.29 g/mol
Exact Mass287.13
IUPAC Namemethyl (Z)-2-amino-6-fluoro-2-methyl-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate
SMILESCOC(=O)C(C)(N)CC/C=C(\F)Cn1c(C)noc1=O
InChIInChI=1S/C12H18FN3O4/c1-8-15-20-11(18)16(8)7-9(13)5-4-6-12(2,14)10(17)19-3/h5H,4,6-7,14H2,1-3H3/b9-5-
InChIKeyIKOJZGRBFGHGMI-UITAMQMPSA-N
XLogP0.67
TPSA100.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-amino-6-fluoro-2-methyl-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate?
The IUPAC name of methyl (Z)-2-amino-6-fluoro-2-methyl-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate (CID 23394339) is methyl (Z)-2-amino-6-fluoro-2-methyl-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate.
What is the SMILES notation for methyl (Z)-2-amino-6-fluoro-2-methyl-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate?
The canonical SMILES for methyl (Z)-2-amino-6-fluoro-2-methyl-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate is COC(=O)C(C)(N)CC/C=C(\F)Cn1c(C)noc1=O.
What is the InChIKey of methyl (Z)-2-amino-6-fluoro-2-methyl-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate?
The InChIKey is IKOJZGRBFGHGMI-UITAMQMPSA-N. The full InChI is InChI=1S/C12H18FN3O4/c1-8-15-20-11(18)16(8)7-9(13)5-4-6-12(2,14)10(17)19-3/h5H,4,6-7,14H2,1-3H3/b9-5-.
What are the key properties of methyl (Z)-2-amino-6-fluoro-2-methyl-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate?
methyl (Z)-2-amino-6-fluoro-2-methyl-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate has a molecular weight of 287.29 g/mol, XLogP of 0.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-amino-6-fluoro-2-methyl-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate is sourced from PubChem (CID 23394339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).