methyl 6,6-dimethyl-2-oxo-4-(2-phenylethylamino)cyclohex-3-ene-1-carboxylate

C18H23NO3 — CID 15649947

IUPACmethyl 6,6-dimethyl-2-oxo-4-(2-phenylethylamino)cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1C(=O)C=C(NCCc2ccccc2)CC1(C)C
InChIInChI=1S/C18H23NO3/c1-18(2)12-14(11-15(20)16(18)17(21)22-3)19-10-9-13-7-5-4-6-8-13/h4-8,11,16,19H,9-10,12H2,1-3H3
InChIKeyZYCZKCYCAHTTRW-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.49
Rot. Bonds5

About methyl 6,6-dimethyl-2-oxo-4-(2-phenylethylamino)cyclohex-3-ene-1-carboxylate

methyl 6,6-dimethyl-2-oxo-4-(2-phenylethylamino)cyclohex-3-ene-1-carboxylate (PubChem CID 15649947) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is methyl 6,6-dimethyl-2-oxo-4-(2-phenylethylamino)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6,6-dimethyl-2-oxo-4-(2-phenylethylamino)cyclohex-3-ene-1-carboxylate
PubChem CID15649947
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Namemethyl 6,6-dimethyl-2-oxo-4-(2-phenylethylamino)cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1C(=O)C=C(NCCc2ccccc2)CC1(C)C
InChIInChI=1S/C18H23NO3/c1-18(2)12-14(11-15(20)16(18)17(21)22-3)19-10-9-13-7-5-4-6-8-13/h4-8,11,16,19H,9-10,12H2,1-3H3
InChIKeyZYCZKCYCAHTTRW-UHFFFAOYSA-N
XLogP2.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 6,6-dimethyl-2-oxo-4-(2-phenylethylamino)cyclohex-3-ene-1-carboxylate with MolForge

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Related Compounds

6-methyl-4-[(2-phenylethyl)amino]-3-propanoyl-2H-pyran-2-one
CID 1510373
5,5-Dimethyl-3-phenethylamino-cyclohex-2-enone
CID 792841
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 2-oxo-6-phenyl-4-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate
CID 9971960
Methyl 4-(benzylamino)-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate
CID 10108112
Methyl 4-[(4-chlorophenyl)methylamino]-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
CID 15649949
Methyl 4-[(4-fluorophenyl)methylamino]-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
CID 15649950
Ethyl 2-oxo-6-phenyl-4-(2-phenylethylamino)cyclohex-3-ene-1-carboxylate
CID 42599698
Methyl 2-oxo-6-phenyl-4-(2-phenylethylamino)cyclohex-3-ene-1-carboxylate
CID 42599930
Methyl 2-oxo-6-phenyl-4-(3-phenylpropylamino)cyclohex-3-ene-1-carboxylate
CID 42599932
Ethyl 4-(diethylamino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 42599934

Frequently Asked Questions

What is the IUPAC name of methyl 6,6-dimethyl-2-oxo-4-(2-phenylethylamino)cyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl 6,6-dimethyl-2-oxo-4-(2-phenylethylamino)cyclohex-3-ene-1-carboxylate (CID 15649947) is methyl 6,6-dimethyl-2-oxo-4-(2-phenylethylamino)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl 6,6-dimethyl-2-oxo-4-(2-phenylethylamino)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl 6,6-dimethyl-2-oxo-4-(2-phenylethylamino)cyclohex-3-ene-1-carboxylate is COC(=O)C1C(=O)C=C(NCCc2ccccc2)CC1(C)C.
What is the InChIKey of methyl 6,6-dimethyl-2-oxo-4-(2-phenylethylamino)cyclohex-3-ene-1-carboxylate?
The InChIKey is ZYCZKCYCAHTTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-18(2)12-14(11-15(20)16(18)17(21)22-3)19-10-9-13-7-5-4-6-8-13/h4-8,11,16,19H,9-10,12H2,1-3H3.
What are the key properties of methyl 6,6-dimethyl-2-oxo-4-(2-phenylethylamino)cyclohex-3-ene-1-carboxylate?
methyl 6,6-dimethyl-2-oxo-4-(2-phenylethylamino)cyclohex-3-ene-1-carboxylate has a molecular weight of 301.39 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6,6-dimethyl-2-oxo-4-(2-phenylethylamino)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 15649947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).