methyl (E,5S,6R)-6-(4-methoxyphenyl)-5-methyl-6-[(2,2,2-trifluoroacetyl)amino]hex-3-enoate

C17H20F3NO4 — CID 101439601

IUPACmethyl (E,5S,6R)-6-(4-methoxyphenyl)-5-methyl-6-[(2,2,2-trifluoroacetyl)amino]hex-3-enoate
SMILESCOC(=O)C/C=C/[C@H](C)[C@@H](NC(=O)C(F)(F)F)c1ccc(OC)cc1
InChIInChI=1S/C17H20F3NO4/c1-11(5-4-6-14(22)25-3)15(21-16(23)17(18,19)20)12-7-9-13(24-2)10-8-12/h4-5,7-11,15H,6H2,1-3H3,(H,21,23)/b5-4+/t11-,15+/m0/s1
InChIKeyWBEGQPPKSYCQJD-FSHPDSMFSA-N
MW359.34 g/mol
LogP3.17
Rot. Bonds7

About methyl (E,5S,6R)-6-(4-methoxyphenyl)-5-methyl-6-[(2,2,2-trifluoroacetyl)amino]hex-3-enoate

methyl (E,5S,6R)-6-(4-methoxyphenyl)-5-methyl-6-[(2,2,2-trifluoroacetyl)amino]hex-3-enoate (PubChem CID 101439601) has the molecular formula C17H20F3NO4 and a molecular weight of 359.34 g/mol. Its IUPAC name is methyl (E,5S,6R)-6-(4-methoxyphenyl)-5-methyl-6-[(2,2,2-trifluoroacetyl)amino]hex-3-enoate.

Molecular Properties

Compound Namemethyl (E,5S,6R)-6-(4-methoxyphenyl)-5-methyl-6-[(2,2,2-trifluoroacetyl)amino]hex-3-enoate
PubChem CID101439601
Molecular FormulaC17H20F3NO4
Molecular Weight359.34 g/mol
Exact Mass359.13
IUPAC Namemethyl (E,5S,6R)-6-(4-methoxyphenyl)-5-methyl-6-[(2,2,2-trifluoroacetyl)amino]hex-3-enoate
SMILESCOC(=O)C/C=C/[C@H](C)[C@@H](NC(=O)C(F)(F)F)c1ccc(OC)cc1
InChIInChI=1S/C17H20F3NO4/c1-11(5-4-6-14(22)25-3)15(21-16(23)17(18,19)20)12-7-9-13(24-2)10-8-12/h4-5,7-11,15H,6H2,1-3H3,(H,21,23)/b5-4+/t11-,15+/m0/s1
InChIKeyWBEGQPPKSYCQJD-FSHPDSMFSA-N
XLogP3.17
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoro-N-[1-(4-methoxyphenyl)propyl]acetamide
CID 62733543
N-[(1R,2S)-3-(2-bromophenyl)-1-(4-methoxyanilino)-1-(4-methoxyphenyl)propan-2-yl]-2,2,2-trifluoroacetamide
CID 71489972
3-(4-methoxyphenyl)-N-(3-methylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 56689192
methyl (4S)-5-(4-methoxyphenyl)-4-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 25138757
methyl (Z)-5-methylhex-3-enoate
CID 117268010
3-amino-N-[1-(4-methoxyphenyl)-2-methylpropyl]propanamide;hydrochloride
CID 119273367
2,2,2-trifluoro-N-[1-(4-methoxyphenyl)butan-2-yl]acetamide
CID 15034414
N-[1-(4-methoxyphenyl)-2-methylpropyl]-2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetamide
CID 55543815
1,1,1-trifluoro-3-(4-methoxyphenyl)-3-phenylpropan-2-one
CID 15893139
N-[1-(4-methoxyphenyl)-2-methylpropyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 51284667
2-(4-methoxyphenoxy)-N-[(1R)-1-(4-methoxyphenyl)-2-methylpropyl]acetamide
CID 9048684
N-[1-(4-methoxyphenyl)-2-methylpropyl]-2-(methylamino)acetamide;hydrochloride
CID 119693475

Frequently Asked Questions

What is the IUPAC name of methyl (E,5S,6R)-6-(4-methoxyphenyl)-5-methyl-6-[(2,2,2-trifluoroacetyl)amino]hex-3-enoate?
The IUPAC name of methyl (E,5S,6R)-6-(4-methoxyphenyl)-5-methyl-6-[(2,2,2-trifluoroacetyl)amino]hex-3-enoate (CID 101439601) is methyl (E,5S,6R)-6-(4-methoxyphenyl)-5-methyl-6-[(2,2,2-trifluoroacetyl)amino]hex-3-enoate.
What is the SMILES notation for methyl (E,5S,6R)-6-(4-methoxyphenyl)-5-methyl-6-[(2,2,2-trifluoroacetyl)amino]hex-3-enoate?
The canonical SMILES for methyl (E,5S,6R)-6-(4-methoxyphenyl)-5-methyl-6-[(2,2,2-trifluoroacetyl)amino]hex-3-enoate is COC(=O)C/C=C/[C@H](C)[C@@H](NC(=O)C(F)(F)F)c1ccc(OC)cc1.
What is the InChIKey of methyl (E,5S,6R)-6-(4-methoxyphenyl)-5-methyl-6-[(2,2,2-trifluoroacetyl)amino]hex-3-enoate?
The InChIKey is WBEGQPPKSYCQJD-FSHPDSMFSA-N. The full InChI is InChI=1S/C17H20F3NO4/c1-11(5-4-6-14(22)25-3)15(21-16(23)17(18,19)20)12-7-9-13(24-2)10-8-12/h4-5,7-11,15H,6H2,1-3H3,(H,21,23)/b5-4+/t11-,15+/m0/s1.
What are the key properties of methyl (E,5S,6R)-6-(4-methoxyphenyl)-5-methyl-6-[(2,2,2-trifluoroacetyl)amino]hex-3-enoate?
methyl (E,5S,6R)-6-(4-methoxyphenyl)-5-methyl-6-[(2,2,2-trifluoroacetyl)amino]hex-3-enoate has a molecular weight of 359.34 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,5S,6R)-6-(4-methoxyphenyl)-5-methyl-6-[(2,2,2-trifluoroacetyl)amino]hex-3-enoate is sourced from PubChem (CID 101439601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).