methyl (2S)-2-methyl-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxypropanoate

C13H14F3NO3 — CID 10913234

IUPACmethyl (2S)-2-methyl-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxypropanoate
SMILESCOC(=O)[C@@H](C)CO/N=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H14F3NO3/c1-9(12(18)19-2)8-20-17-7-10-3-5-11(6-4-10)13(14,15)16/h3-7,9H,8H2,1-2H3/b17-7+/t9-/m0/s1
InChIKeyQBHHGTOYOSXAIV-AYNSVGMASA-N
MW289.25 g/mol
LogP2.87
Rot. Bonds5

About methyl (2S)-2-methyl-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxypropanoate

methyl (2S)-2-methyl-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxypropanoate (PubChem CID 10913234) has the molecular formula C13H14F3NO3 and a molecular weight of 289.25 g/mol. Its IUPAC name is methyl (2S)-2-methyl-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-methyl-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxypropanoate
PubChem CID10913234
Molecular FormulaC13H14F3NO3
Molecular Weight289.25 g/mol
Exact Mass289.09
IUPAC Namemethyl (2S)-2-methyl-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxypropanoate
SMILESCOC(=O)[C@@H](C)CO/N=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H14F3NO3/c1-9(12(18)19-2)8-20-17-7-10-3-5-11(6-4-10)13(14,15)16/h3-7,9H,8H2,1-2H3/b17-7+/t9-/m0/s1
InChIKeyQBHHGTOYOSXAIV-AYNSVGMASA-N
XLogP2.87
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-3-[(E)-benzylideneamino]oxy-2-methylpropanoate
CID 10977007
N-methoxy-1-[4-(trifluoromethyl)phenyl]methanimine
CID 74057330
(2R)-2-methyl-3-[(E)-(4-methylphenyl)methylideneamino]oxypropanoic acid
CID 11042278
1-O-ethyl 2-O,3-O-dimethyl 1-[[4-(trifluoromethyl)phenyl]methylideneamino]propane-1,2,3-tricarboxylate
CID 134999102
4-[(E)-[4-(trifluoromethyl)phenyl]methoxyiminomethyl]phenol
CID 135580355
methyl 2-amino-3-[4-(trifluoromethyl)phenyl]butanoate
CID 90894430
methyl 2,3-dimethyl-4-[4-(trifluoromethyl)phenoxy]butanoate
CID 146593964
(3R)-3-amino-4-[(E)-(4-fluorophenyl)methylideneamino]oxybutan-2-one
CID 172985909
N-[[4-(trifluoromethyl)phenyl]methylideneamino]propanamide
CID 174961803
methyl 2-hydroxy-3-[4-[2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]propanoate
CID 118238913
2-[(Z)-(4-methylphenyl)methylideneamino]oxy-N-[3-(trifluoromethyl)phenyl]acetamide
CID 7705192
methyl 2-[[4-(trifluoromethyl)benzoyl]amino]propanoate
CID 59786000

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-methyl-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxypropanoate?
The IUPAC name of methyl (2S)-2-methyl-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxypropanoate (CID 10913234) is methyl (2S)-2-methyl-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxypropanoate.
What is the SMILES notation for methyl (2S)-2-methyl-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxypropanoate?
The canonical SMILES for methyl (2S)-2-methyl-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxypropanoate is COC(=O)[C@@H](C)CO/N=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl (2S)-2-methyl-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxypropanoate?
The InChIKey is QBHHGTOYOSXAIV-AYNSVGMASA-N. The full InChI is InChI=1S/C13H14F3NO3/c1-9(12(18)19-2)8-20-17-7-10-3-5-11(6-4-10)13(14,15)16/h3-7,9H,8H2,1-2H3/b17-7+/t9-/m0/s1.
What are the key properties of methyl (2S)-2-methyl-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxypropanoate?
methyl (2S)-2-methyl-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxypropanoate has a molecular weight of 289.25 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-methyl-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxypropanoate is sourced from PubChem (CID 10913234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).