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

C12H17F2N3O4 — CID 91084896

IUPACmethyl (2R)-2-amino-5,6-difluoro-2-methyl-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate
SMILESCOC(=O)[C@](C)(N)CCC(F)=C(F)Cn1c(C)noc1=O
InChIInChI=1S/C12H17F2N3O4/c1-7-16-21-11(19)17(7)6-9(14)8(13)4-5-12(2,15)10(18)20-3/h4-6,15H2,1-3H3/t12-/m1/s1
InChIKeyQVPPZIBCCMIYTG-GFCCVEGCSA-N
MW305.28 g/mol
LogP0.97
Rot. Bonds6

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

methyl (2R)-2-amino-5,6-difluoro-2-methyl-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate (PubChem CID 91084896) has the molecular formula C12H17F2N3O4 and a molecular weight of 305.28 g/mol. Its IUPAC name is methyl (2R)-2-amino-5,6-difluoro-2-methyl-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate.

Molecular Properties

Compound Namemethyl (2R)-2-amino-5,6-difluoro-2-methyl-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate
PubChem CID91084896
Molecular FormulaC12H17F2N3O4
Molecular Weight305.28 g/mol
Exact Mass305.12
IUPAC Namemethyl (2R)-2-amino-5,6-difluoro-2-methyl-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate
SMILESCOC(=O)[C@](C)(N)CCC(F)=C(F)Cn1c(C)noc1=O
InChIInChI=1S/C12H17F2N3O4/c1-7-16-21-11(19)17(7)6-9(14)8(13)4-5-12(2,15)10(18)20-3/h4-6,15H2,1-3H3/t12-/m1/s1
InChIKeyQVPPZIBCCMIYTG-GFCCVEGCSA-N
XLogP0.97
TPSA100.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2R)-2-amino-5,6-difluoro-2-methyl-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (Z)-2-amino-5-fluoro-6-(fluoromethyl)-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate
CID 142125228
methyl 2-amino-6-fluoro-2-methyl-7-(3-methyl-5-oxo-4H-1,2-oxazol-4-yl)hept-5-enoate
CID 74047288
[(Z)-5-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)pent-3-enyl] 2,2,2-trifluoroacetate
CID 141051431
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
6-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 85448839
methyl (2R)-2-amino-2-methylhexanoate
CID 155453684
methyl 2-amino-6-hydroxy-2-methylhexanoate
CID 88883524
methyl 2-amino-2-methyl-4-(3,3,3-trifluoropropoxy)butanoate
CID 82956754
tert-butyl N-[(Z)-6-fluoro-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)-1-oxo-1-(2H-tetrazol-5-ylamino)hept-5-en-2-yl]carbamate
CID 21017917
methyl 2-amino-5-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpentanoate
CID 62130453
methyl (2R)-2-amino-3-methoxy-2-methylpropanoate
CID 45086680

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-amino-5,6-difluoro-2-methyl-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate?
The IUPAC name of 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) is methyl (2R)-2-amino-5,6-difluoro-2-methyl-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate.
What is the SMILES notation for methyl (2R)-2-amino-5,6-difluoro-2-methyl-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate?
The canonical SMILES for methyl (2R)-2-amino-5,6-difluoro-2-methyl-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate is COC(=O)[C@](C)(N)CCC(F)=C(F)Cn1c(C)noc1=O.
What is the InChIKey of methyl (2R)-2-amino-5,6-difluoro-2-methyl-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate?
The InChIKey is QVPPZIBCCMIYTG-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H17F2N3O4/c1-7-16-21-11(19)17(7)6-9(14)8(13)4-5-12(2,15)10(18)20-3/h4-6,15H2,1-3H3/t12-/m1/s1.
What are the key properties of methyl (2R)-2-amino-5,6-difluoro-2-methyl-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate?
methyl (2R)-2-amino-5,6-difluoro-2-methyl-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate has a molecular weight of 305.28 g/mol, XLogP of 0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-amino-5,6-difluoro-2-methyl-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate is sourced from PubChem (CID 91084896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).