methyl (2S)-2-[methyl(5,5,5-trifluoropentanoyl)amino]hex-5-enoate

C13H20F3NO3 — CID 86622316

IUPACmethyl (2S)-2-[methyl(5,5,5-trifluoropentanoyl)amino]hex-5-enoate
SMILESC=CCC[C@@H](C(=O)OC)N(C)C(=O)CCCC(F)(F)F
InChIInChI=1S/C13H20F3NO3/c1-4-5-7-10(12(19)20-3)17(2)11(18)8-6-9-13(14,15)16/h4,10H,1,5-9H2,2-3H3/t10-/m0/s1
InChIKeyQUEZOFQFRZSZFN-JTQLQIEISA-N
MW295.30 g/mol
LogP2.69
Rot. Bonds8

About methyl (2S)-2-[methyl(5,5,5-trifluoropentanoyl)amino]hex-5-enoate

methyl (2S)-2-[methyl(5,5,5-trifluoropentanoyl)amino]hex-5-enoate (PubChem CID 86622316) has the molecular formula C13H20F3NO3 and a molecular weight of 295.30 g/mol. Its IUPAC name is methyl (2S)-2-[methyl(5,5,5-trifluoropentanoyl)amino]hex-5-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-[methyl(5,5,5-trifluoropentanoyl)amino]hex-5-enoate
PubChem CID86622316
Molecular FormulaC13H20F3NO3
Molecular Weight295.30 g/mol
Exact Mass295.14
IUPAC Namemethyl (2S)-2-[methyl(5,5,5-trifluoropentanoyl)amino]hex-5-enoate
SMILESC=CCC[C@@H](C(=O)OC)N(C)C(=O)CCCC(F)(F)F
InChIInChI=1S/C13H20F3NO3/c1-4-5-7-10(12(19)20-3)17(2)11(18)8-6-9-13(14,15)16/h4,10H,1,5-9H2,2-3H3/t10-/m0/s1
InChIKeyQUEZOFQFRZSZFN-JTQLQIEISA-N
XLogP2.69
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(dimethylamino)non-8-enoate
CID 58307946
methyl (2R)-2-amino-6,6,6-trifluorohexanoate
CID 122585346
3-[di(hept-6-enoyl)amino]-4-methoxy-4-oxobutanoic acid
CID 101320480
6,6,6-trifluoro-2-methoxycarbonylhexanoic acid
CID 103973338
methyl 2-but-3-enyl-3-oxohept-6-enoate
CID 11424355
5,5,5-trifluoro-N-(methoxymethyl)pentanamide
CID 87257308
5-amino-N-methyl-N-(3,3,3-trifluoropropyl)hexanamide
CID 82851778
ethyl 2-(4,4,5,5,5-pentafluoropentyl)dec-9-enoate
CID 12043786
5-amino-N-(3,3,3-trifluoropropyl)hexanamide
CID 82851486
methyl (2S)-2-tert-butylnon-8-enoate
CID 160706565
methyl 2-[acetyl(methyl)amino]hexanoate
CID 23279435
methyl (2S)-2-hydroxy-2-pent-4-enoxyacetate
CID 101037697

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[methyl(5,5,5-trifluoropentanoyl)amino]hex-5-enoate?
The IUPAC name of methyl (2S)-2-[methyl(5,5,5-trifluoropentanoyl)amino]hex-5-enoate (CID 86622316) is methyl (2S)-2-[methyl(5,5,5-trifluoropentanoyl)amino]hex-5-enoate.
What is the SMILES notation for methyl (2S)-2-[methyl(5,5,5-trifluoropentanoyl)amino]hex-5-enoate?
The canonical SMILES for methyl (2S)-2-[methyl(5,5,5-trifluoropentanoyl)amino]hex-5-enoate is C=CCC[C@@H](C(=O)OC)N(C)C(=O)CCCC(F)(F)F.
What is the InChIKey of methyl (2S)-2-[methyl(5,5,5-trifluoropentanoyl)amino]hex-5-enoate?
The InChIKey is QUEZOFQFRZSZFN-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20F3NO3/c1-4-5-7-10(12(19)20-3)17(2)11(18)8-6-9-13(14,15)16/h4,10H,1,5-9H2,2-3H3/t10-/m0/s1.
What are the key properties of methyl (2S)-2-[methyl(5,5,5-trifluoropentanoyl)amino]hex-5-enoate?
methyl (2S)-2-[methyl(5,5,5-trifluoropentanoyl)amino]hex-5-enoate has a molecular weight of 295.30 g/mol, XLogP of 2.69, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[methyl(5,5,5-trifluoropentanoyl)amino]hex-5-enoate is sourced from PubChem (CID 86622316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).