methyl 4-[(4-fluorophenyl)methylamino]-6-methyl-2-oxocyclohex-3-ene-1-carboxylate

C16H18FNO3 — CID 15649950

IUPACmethyl 4-[(4-fluorophenyl)methylamino]-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1C(=O)C=C(NCc2ccc(F)cc2)CC1C
InChIInChI=1S/C16H18FNO3/c1-10-7-13(8-14(19)15(10)16(20)21-2)18-9-11-3-5-12(17)6-4-11/h3-6,8,10,15,18H,7,9H2,1-2H3
InChIKeyASYJEVVBCABJNT-UHFFFAOYSA-N
MW291.32 g/mol
LogP2.20
Rot. Bonds4

About methyl 4-[(4-fluorophenyl)methylamino]-6-methyl-2-oxocyclohex-3-ene-1-carboxylate

methyl 4-[(4-fluorophenyl)methylamino]-6-methyl-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 15649950) has the molecular formula C16H18FNO3 and a molecular weight of 291.32 g/mol. Its IUPAC name is methyl 4-[(4-fluorophenyl)methylamino]-6-methyl-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(4-fluorophenyl)methylamino]-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID15649950
Molecular FormulaC16H18FNO3
Molecular Weight291.32 g/mol
Exact Mass291.13
IUPAC Namemethyl 4-[(4-fluorophenyl)methylamino]-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1C(=O)C=C(NCc2ccc(F)cc2)CC1C
InChIInChI=1S/C16H18FNO3/c1-10-7-13(8-14(19)15(10)16(20)21-2)18-9-11-3-5-12(17)6-4-11/h3-6,8,10,15,18H,7,9H2,1-2H3
InChIKeyASYJEVVBCABJNT-UHFFFAOYSA-N
XLogP2.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 52.20
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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Related Compounds

Methyl 4-(2-fluoroanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
CID 15186948
Methyl 4-(4-fluoroanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
CID 15649922
Methyl 6-methyl-2-oxo-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate
CID 15649927
Ethyl 4-(4'-fluorophenyl)amino-6-methyl-2-oxocyclohex-3-en-1-oate
CID 15649936
Ethyl 6-methyl-2-oxo-4-(2-phenylethylamino)cyclohex-3-ene-1-carboxylate
CID 42599697
Methyl 4-(benzylamino)-6-methyl-2-oxocyclohex-3-en-1-oate
CID 10333491
methyl (1S,6R)-6-methyl-4-(2-methylanilino)-2-oxocyclohex-3-ene-1-carboxylate
CID 9993445
methyl (1S,6R)-4-(2-fluoroanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
CID 10062047
Methyl 4-(benzylamino)-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate
CID 10108112
methyl (1S,6R)-6-methyl-2-oxo-4-[2-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate
CID 10381775
Methyl 6,6-dimethyl-2-oxo-4-(2-phenylethylamino)cyclohex-3-ene-1-carboxylate
CID 15649947
Methyl 4-[(4-chlorophenyl)methylamino]-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
CID 15649949

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-fluorophenyl)methylamino]-6-methyl-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl 4-[(4-fluorophenyl)methylamino]-6-methyl-2-oxocyclohex-3-ene-1-carboxylate (CID 15649950) is methyl 4-[(4-fluorophenyl)methylamino]-6-methyl-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl 4-[(4-fluorophenyl)methylamino]-6-methyl-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl 4-[(4-fluorophenyl)methylamino]-6-methyl-2-oxocyclohex-3-ene-1-carboxylate is COC(=O)C1C(=O)C=C(NCc2ccc(F)cc2)CC1C.
What is the InChIKey of methyl 4-[(4-fluorophenyl)methylamino]-6-methyl-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is ASYJEVVBCABJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO3/c1-10-7-13(8-14(19)15(10)16(20)21-2)18-9-11-3-5-12(17)6-4-11/h3-6,8,10,15,18H,7,9H2,1-2H3.
What are the key properties of methyl 4-[(4-fluorophenyl)methylamino]-6-methyl-2-oxocyclohex-3-ene-1-carboxylate?
methyl 4-[(4-fluorophenyl)methylamino]-6-methyl-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 291.32 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-fluorophenyl)methylamino]-6-methyl-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 15649950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).