methyl (1S,6R)-6-methyl-2-oxo-4-[2-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate

C16H16F3NO3 — CID 10381775

IUPACmethyl (1S,6R)-6-methyl-2-oxo-4-[2-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)C=C(Nc2ccccc2C(F)(F)F)C[C@H]1C
InChIInChI=1S/C16H16F3NO3/c1-9-7-10(8-13(21)14(9)15(22)23-2)20-12-6-4-3-5-11(12)16(17,18)19/h3-6,8-9,14,20H,7H2,1-2H3/t9-,14+/m1/s1
InChIKeyFNMJETLSFBURAR-OTYXRUKQSA-N
MW327.30 g/mol
LogP3.40
Rot. Bonds3

About methyl (1S,6R)-6-methyl-2-oxo-4-[2-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate

methyl (1S,6R)-6-methyl-2-oxo-4-[2-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate (PubChem CID 10381775) has the molecular formula C16H16F3NO3 and a molecular weight of 327.30 g/mol. Its IUPAC name is methyl (1S,6R)-6-methyl-2-oxo-4-[2-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,6R)-6-methyl-2-oxo-4-[2-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate
PubChem CID10381775
Molecular FormulaC16H16F3NO3
Molecular Weight327.30 g/mol
Exact Mass327.11
IUPAC Namemethyl (1S,6R)-6-methyl-2-oxo-4-[2-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)C=C(Nc2ccccc2C(F)(F)F)C[C@H]1C
InChIInChI=1S/C16H16F3NO3/c1-9-7-10(8-13(21)14(9)15(22)23-2)20-12-6-4-3-5-11(12)16(17,18)19/h3-6,8-9,14,20H,7H2,1-2H3/t9-,14+/m1/s1
InChIKeyFNMJETLSFBURAR-OTYXRUKQSA-N
XLogP3.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,6R)-6-methyl-2-oxo-4-[2-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1S,6R)-6-methyl-2-oxo-4-[2-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate (CID 10381775) is methyl (1S,6R)-6-methyl-2-oxo-4-[2-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,6R)-6-methyl-2-oxo-4-[2-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1S,6R)-6-methyl-2-oxo-4-[2-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate is COC(=O)[C@@H]1C(=O)C=C(Nc2ccccc2C(F)(F)F)C[C@H]1C.
What is the InChIKey of methyl (1S,6R)-6-methyl-2-oxo-4-[2-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate?
The InChIKey is FNMJETLSFBURAR-OTYXRUKQSA-N. The full InChI is InChI=1S/C16H16F3NO3/c1-9-7-10(8-13(21)14(9)15(22)23-2)20-12-6-4-3-5-11(12)16(17,18)19/h3-6,8-9,14,20H,7H2,1-2H3/t9-,14+/m1/s1.
What are the key properties of methyl (1S,6R)-6-methyl-2-oxo-4-[2-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate?
methyl (1S,6R)-6-methyl-2-oxo-4-[2-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate has a molecular weight of 327.30 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,6R)-6-methyl-2-oxo-4-[2-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 10381775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).