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

C13H19FN2O4 — CID 74047288

IUPACmethyl 2-amino-6-fluoro-2-methyl-7-(3-methyl-5-oxo-4H-1,2-oxazol-4-yl)hept-5-enoate
SMILESCOC(=O)C(C)(N)CCC=C(F)CC1C(=O)ON=C1C
InChIInChI=1S/C13H19FN2O4/c1-8-10(11(17)20-16-8)7-9(14)5-4-6-13(2,15)12(18)19-3/h5,10H,4,6-7,15H2,1-3H3
InChIKeyIMQNHCLQNHCWAK-UHFFFAOYSA-N
MW286.30 g/mol
LogP1.45
Rot. Bonds6

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

methyl 2-amino-6-fluoro-2-methyl-7-(3-methyl-5-oxo-4H-1,2-oxazol-4-yl)hept-5-enoate (PubChem CID 74047288) has the molecular formula C13H19FN2O4 and a molecular weight of 286.30 g/mol. Its IUPAC name is methyl 2-amino-6-fluoro-2-methyl-7-(3-methyl-5-oxo-4H-1,2-oxazol-4-yl)hept-5-enoate.

Molecular Properties

Compound Namemethyl 2-amino-6-fluoro-2-methyl-7-(3-methyl-5-oxo-4H-1,2-oxazol-4-yl)hept-5-enoate
PubChem CID74047288
Molecular FormulaC13H19FN2O4
Molecular Weight286.30 g/mol
Exact Mass286.13
IUPAC Namemethyl 2-amino-6-fluoro-2-methyl-7-(3-methyl-5-oxo-4H-1,2-oxazol-4-yl)hept-5-enoate
SMILESCOC(=O)C(C)(N)CCC=C(F)CC1C(=O)ON=C1C
InChIInChI=1S/C13H19FN2O4/c1-8-10(11(17)20-16-8)7-9(14)5-4-6-13(2,15)12(18)19-3/h5,10H,4,6-7,15H2,1-3H3
InChIKeyIMQNHCLQNHCWAK-UHFFFAOYSA-N
XLogP1.45
TPSA90.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_2', 'substructure': 'N/A'}

Analyze methyl 2-amino-6-fluoro-2-methyl-7-(3-methyl-5-oxo-4H-1,2-oxazol-4-yl)hept-5-enoate with MolForge

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Related Compounds

methyl (2S)-2-amino-7-(1-aminoethylideneamino)-6-fluoro-2-methylhept-5-enoate
CID 91030934
methyl (2R)-2-amino-5,6-difluoro-2-methyl-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate
CID 91084896
methyl 2-amino-7-(1-aminoethylideneamino)-5-fluoro-2-methylhept-5-enoate
CID 74047291
methyl 2-amino-7-(1-aminoethylideneamino)-5-fluoro-2-methylhept-5-enoate;dihydrochloride
CID 175236282
methyl (E)-2-amino-7-(2-iminoethylamino)-2-methylhept-5-enoate
CID 141051437
methyl (2R)-2-amino-2-methylhexanoate
CID 155453684
methyl 2-amino-6-hydroxy-2-methylhexanoate
CID 88883524
methyl 2-amino-2-methyl-6-(2-propoxyethoxy)hexanoate
CID 63686600
methyl 2-amino-2-methyl-4-(3,3,3-trifluoropropoxy)butanoate
CID 82956754
methyl (2R)-2-amino-3-methoxy-2-methylpropanoate
CID 45086680
methyl (2S)-2-amino-2-methylpent-4-enoate
CID 10261200
methyl 2-amino-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-methylpropanoate
CID 104968691

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-6-fluoro-2-methyl-7-(3-methyl-5-oxo-4H-1,2-oxazol-4-yl)hept-5-enoate?
The IUPAC name of methyl 2-amino-6-fluoro-2-methyl-7-(3-methyl-5-oxo-4H-1,2-oxazol-4-yl)hept-5-enoate (CID 74047288) is methyl 2-amino-6-fluoro-2-methyl-7-(3-methyl-5-oxo-4H-1,2-oxazol-4-yl)hept-5-enoate.
What is the SMILES notation for methyl 2-amino-6-fluoro-2-methyl-7-(3-methyl-5-oxo-4H-1,2-oxazol-4-yl)hept-5-enoate?
The canonical SMILES for methyl 2-amino-6-fluoro-2-methyl-7-(3-methyl-5-oxo-4H-1,2-oxazol-4-yl)hept-5-enoate is COC(=O)C(C)(N)CCC=C(F)CC1C(=O)ON=C1C.
What is the InChIKey of methyl 2-amino-6-fluoro-2-methyl-7-(3-methyl-5-oxo-4H-1,2-oxazol-4-yl)hept-5-enoate?
The InChIKey is IMQNHCLQNHCWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O4/c1-8-10(11(17)20-16-8)7-9(14)5-4-6-13(2,15)12(18)19-3/h5,10H,4,6-7,15H2,1-3H3.
What are the key properties of methyl 2-amino-6-fluoro-2-methyl-7-(3-methyl-5-oxo-4H-1,2-oxazol-4-yl)hept-5-enoate?
methyl 2-amino-6-fluoro-2-methyl-7-(3-methyl-5-oxo-4H-1,2-oxazol-4-yl)hept-5-enoate has a molecular weight of 286.30 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-6-fluoro-2-methyl-7-(3-methyl-5-oxo-4H-1,2-oxazol-4-yl)hept-5-enoate is sourced from PubChem (CID 74047288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).