diethyl 2-[(1R)-3-oxocyclohexyl]-2-phenylpropanedioate

C19H24O5 — CID 135021532

IUPACdiethyl 2-[(1R)-3-oxocyclohexyl]-2-phenylpropanedioate
SMILESCCOC(=O)C(C(=O)OCC)(c1ccccc1)[C@@H]1CCCC(=O)C1
InChIInChI=1S/C19H24O5/c1-3-23-17(21)19(18(22)24-4-2,14-9-6-5-7-10-14)15-11-8-12-16(20)13-15/h5-7,9-10,15H,3-4,8,11-13H2,1-2H3/t15-/m1/s1
InChIKeySOXUOVJTDFPYOK-OAHLLOKOSA-N
MW332.40 g/mol
LogP2.81
Rot. Bonds6

About diethyl 2-[(1R)-3-oxocyclohexyl]-2-phenylpropanedioate

diethyl 2-[(1R)-3-oxocyclohexyl]-2-phenylpropanedioate (PubChem CID 135021532) has the molecular formula C19H24O5 and a molecular weight of 332.40 g/mol. Its IUPAC name is diethyl 2-[(1R)-3-oxocyclohexyl]-2-phenylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[(1R)-3-oxocyclohexyl]-2-phenylpropanedioate
PubChem CID135021532
Molecular FormulaC19H24O5
Molecular Weight332.40 g/mol
Exact Mass332.16
IUPAC Namediethyl 2-[(1R)-3-oxocyclohexyl]-2-phenylpropanedioate
SMILESCCOC(=O)C(C(=O)OCC)(c1ccccc1)[C@@H]1CCCC(=O)C1
InChIInChI=1S/C19H24O5/c1-3-23-17(21)19(18(22)24-4-2,14-9-6-5-7-10-14)15-11-8-12-16(20)13-15/h5-7,9-10,15H,3-4,8,11-13H2,1-2H3/t15-/m1/s1
InChIKeySOXUOVJTDFPYOK-OAHLLOKOSA-N
XLogP2.81
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze diethyl 2-[(1R)-3-oxocyclohexyl]-2-phenylpropanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-methyl-3-oxo-2-(3-oxocyclohexyl)butanoate
CID 101417381
diethyl 2-methyl-2-(3-oxocycloheptyl)propanedioate
CID 101236747
ethyl 3-cyclohexyl-3-hydroxy-3-phenylpropanoate
CID 12565684
ethyl 2-(cyclopentylamino)-2-phenylpropanoate
CID 54893875
ethyl 3-cyano-3-cyclohexyl-3-phenylpropanoate
CID 22718294
ethyl (2S)-2-(oxan-2-yloxy)-2-phenylpropanoate
CID 100974309
ethyl 2-cyclopropyl-2-(ethylamino)-2-phenylacetate
CID 114989601
diethyl 2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-phenylpropanedioate
CID 25213167
ethyl 2-cyclohexyl-2-hydroxy-3,4-dimethyl-4-phenylpentanoate
CID 174492804
diethyl 2-(hydroxymethyl)-2-phenylpropanedioate
CID 22236963
methyl 2-methyl-2-[(1R)-3-oxocyclohexyl]propanoate
CID 11492116
ethyl 2-(aminomethyl)-3-(oxan-2-yl)-2-phenylpropanoate
CID 106509550

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(1R)-3-oxocyclohexyl]-2-phenylpropanedioate?
The IUPAC name of diethyl 2-[(1R)-3-oxocyclohexyl]-2-phenylpropanedioate (CID 135021532) is diethyl 2-[(1R)-3-oxocyclohexyl]-2-phenylpropanedioate.
What is the SMILES notation for diethyl 2-[(1R)-3-oxocyclohexyl]-2-phenylpropanedioate?
The canonical SMILES for diethyl 2-[(1R)-3-oxocyclohexyl]-2-phenylpropanedioate is CCOC(=O)C(C(=O)OCC)(c1ccccc1)[C@@H]1CCCC(=O)C1.
What is the InChIKey of diethyl 2-[(1R)-3-oxocyclohexyl]-2-phenylpropanedioate?
The InChIKey is SOXUOVJTDFPYOK-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H24O5/c1-3-23-17(21)19(18(22)24-4-2,14-9-6-5-7-10-14)15-11-8-12-16(20)13-15/h5-7,9-10,15H,3-4,8,11-13H2,1-2H3/t15-/m1/s1.
What are the key properties of diethyl 2-[(1R)-3-oxocyclohexyl]-2-phenylpropanedioate?
diethyl 2-[(1R)-3-oxocyclohexyl]-2-phenylpropanedioate has a molecular weight of 332.40 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1R)-3-oxocyclohexyl]-2-phenylpropanedioate is sourced from PubChem (CID 135021532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).