[(2S)-1-methoxy-1-oxopropan-2-yl] 3-[3-(trifluoromethyl)phenyl]iminobutanoate

C15H16F3NO4 — CID 91287681

IUPAC[(2S)-1-methoxy-1-oxopropan-2-yl] 3-[3-(trifluoromethyl)phenyl]iminobutanoate
SMILESCOC(=O)[C@H](C)OC(=O)C/C(C)=N/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H16F3NO4/c1-9(7-13(20)23-10(2)14(21)22-3)19-12-6-4-5-11(8-12)15(16,17)18/h4-6,8,10H,7H2,1-3H3/b19-9+/t10-/m0/s1
InChIKeyGHKJZBIYINMWFB-XPAGJJBOSA-N
MW331.29 g/mol
LogP3.29
Rot. Bonds5

About [(2S)-1-methoxy-1-oxopropan-2-yl] 3-[3-(trifluoromethyl)phenyl]iminobutanoate

[(2S)-1-methoxy-1-oxopropan-2-yl] 3-[3-(trifluoromethyl)phenyl]iminobutanoate (PubChem CID 91287681) has the molecular formula C15H16F3NO4 and a molecular weight of 331.29 g/mol. Its IUPAC name is [(2S)-1-methoxy-1-oxopropan-2-yl] 3-[3-(trifluoromethyl)phenyl]iminobutanoate.

Molecular Properties

Compound Name[(2S)-1-methoxy-1-oxopropan-2-yl] 3-[3-(trifluoromethyl)phenyl]iminobutanoate
PubChem CID91287681
Molecular FormulaC15H16F3NO4
Molecular Weight331.29 g/mol
Exact Mass331.10
IUPAC Name[(2S)-1-methoxy-1-oxopropan-2-yl] 3-[3-(trifluoromethyl)phenyl]iminobutanoate
SMILESCOC(=O)[C@H](C)OC(=O)C/C(C)=N/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H16F3NO4/c1-9(7-13(20)23-10(2)14(21)22-3)19-12-6-4-5-11(8-12)15(16,17)18/h4-6,8,10H,7H2,1-3H3/b19-9+/t10-/m0/s1
InChIKeyGHKJZBIYINMWFB-XPAGJJBOSA-N
XLogP3.29
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-propan-2-yloxy-3-[3-(trifluoromethyl)phenyl]iminobutanoate
CID 91107349
2-methyl-N'-[3-(trifluoromethyl)phenyl]propanimidamide
CID 58663964
methyl 4-methoxy-3-oxo-2-[[3-(trifluoromethyl)phenyl]diazenyl]butanoate
CID 90876747
methyl (3R)-3-amino-3-[3-(trifluoromethyl)phenyl]propanoate
CID 29059445
methyl 2-[[3-(trifluoromethyl)phenyl]methylamino]propanoate
CID 60691144
methyl 2-amino-3-methyl-3-[3-(trifluoromethyl)phenyl]butanoate
CID 115050962
3-methoxy-1-[3-(trifluoromethyl)phenyl]butan-2-one
CID 79617609
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 8013678
methyl 2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoate
CID 60637965
(3R)-3-[3-(trifluoromethyl)phenoxy]butan-2-one
CID 6934258
dihydroxy(oxo)azanium;2-[3-(trifluoromethyl)phenyl]guanidine
CID 6333667
methyl 2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]propanoate
CID 5072001

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-methoxy-1-oxopropan-2-yl] 3-[3-(trifluoromethyl)phenyl]iminobutanoate?
The IUPAC name of [(2S)-1-methoxy-1-oxopropan-2-yl] 3-[3-(trifluoromethyl)phenyl]iminobutanoate (CID 91287681) is [(2S)-1-methoxy-1-oxopropan-2-yl] 3-[3-(trifluoromethyl)phenyl]iminobutanoate.
What is the SMILES notation for [(2S)-1-methoxy-1-oxopropan-2-yl] 3-[3-(trifluoromethyl)phenyl]iminobutanoate?
The canonical SMILES for [(2S)-1-methoxy-1-oxopropan-2-yl] 3-[3-(trifluoromethyl)phenyl]iminobutanoate is COC(=O)[C@H](C)OC(=O)C/C(C)=N/c1cccc(C(F)(F)F)c1.
What is the InChIKey of [(2S)-1-methoxy-1-oxopropan-2-yl] 3-[3-(trifluoromethyl)phenyl]iminobutanoate?
The InChIKey is GHKJZBIYINMWFB-XPAGJJBOSA-N. The full InChI is InChI=1S/C15H16F3NO4/c1-9(7-13(20)23-10(2)14(21)22-3)19-12-6-4-5-11(8-12)15(16,17)18/h4-6,8,10H,7H2,1-3H3/b19-9+/t10-/m0/s1.
What are the key properties of [(2S)-1-methoxy-1-oxopropan-2-yl] 3-[3-(trifluoromethyl)phenyl]iminobutanoate?
[(2S)-1-methoxy-1-oxopropan-2-yl] 3-[3-(trifluoromethyl)phenyl]iminobutanoate has a molecular weight of 331.29 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-methoxy-1-oxopropan-2-yl] 3-[3-(trifluoromethyl)phenyl]iminobutanoate is sourced from PubChem (CID 91287681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).