diethyl (1S,2R,3R,4R)-2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

C21H29NO6 — CID 1369470

IUPACdiethyl (1S,2R,3R,4R)-2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C[C@@](C)(O)[C@H](C(=O)OCC)[C@H]1c1ccc(N(C)C)cc1
InChIInChI=1S/C21H29NO6/c1-6-27-19(24)17-15(23)12-21(3,26)18(20(25)28-7-2)16(17)13-8-10-14(11-9-13)22(4)5/h8-11,16-18,26H,6-7,12H2,1-5H3/t16-,17+,18-,21+/m0/s1
InChIKeyQUSPUJJUTGSQHE-TWFHAPMSSA-N
MW391.46 g/mol
LogP1.92
Rot. Bonds6

About diethyl (1S,2R,3R,4R)-2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

diethyl (1S,2R,3R,4R)-2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (PubChem CID 1369470) has the molecular formula C21H29NO6 and a molecular weight of 391.46 g/mol. Its IUPAC name is diethyl (1S,2R,3R,4R)-2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (1S,2R,3R,4R)-2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
PubChem CID1369470
Molecular FormulaC21H29NO6
Molecular Weight391.46 g/mol
Exact Mass391.20
IUPAC Namediethyl (1S,2R,3R,4R)-2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C[C@@](C)(O)[C@H](C(=O)OCC)[C@H]1c1ccc(N(C)C)cc1
InChIInChI=1S/C21H29NO6/c1-6-27-19(24)17-15(23)12-21(3,26)18(20(25)28-7-2)16(17)13-8-10-14(11-9-13)22(4)5/h8-11,16-18,26H,6-7,12H2,1-5H3/t16-,17+,18-,21+/m0/s1
InChIKeyQUSPUJJUTGSQHE-TWFHAPMSSA-N
XLogP1.92
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl (1S,2R,3S,4S)-2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 7083159
diethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 1083480
diethyl (1S,2S,3S,4S)-2-(4-chlorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 7073281
diethyl (1S,2R,3R,4R,6E)-2-[4-(dimethylamino)phenyl]-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate
CID 98651848
diethyl (1S,2S,3R,4S)-4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 42560003
dimethyl (1R,2R,3S,4R)-2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 11870067
dimethyl (1S,2S,3S,4S)-2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 99719302
diethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-2-(4-methylsulfanylphenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 99719546
diethyl (1R,2S,3S,4S)-4-hydroxy-4-methyl-2-(4-methylsulfanylphenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 7242599
diethyl (1S,2S,3R,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propoxyphenyl)cyclohexane-1,3-dicarboxylate
CID 124775602
diethyl (1S,2S,3S,4R)-2-(1,3-benzodioxol-5-yl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 51394789
diethyl 4-hydroxy-4-methyl-6-oxo-2-thiophen-3-ylcyclohexane-1,3-dicarboxylate
CID 71779224

Frequently Asked Questions

What is the IUPAC name of diethyl (1S,2R,3R,4R)-2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The IUPAC name of diethyl (1S,2R,3R,4R)-2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (CID 1369470) is diethyl (1S,2R,3R,4R)-2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate.
What is the SMILES notation for diethyl (1S,2R,3R,4R)-2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The canonical SMILES for diethyl (1S,2R,3R,4R)-2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate is CCOC(=O)[C@@H]1C(=O)C[C@@](C)(O)[C@H](C(=O)OCC)[C@H]1c1ccc(N(C)C)cc1.
What is the InChIKey of diethyl (1S,2R,3R,4R)-2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The InChIKey is QUSPUJJUTGSQHE-TWFHAPMSSA-N. The full InChI is InChI=1S/C21H29NO6/c1-6-27-19(24)17-15(23)12-21(3,26)18(20(25)28-7-2)16(17)13-8-10-14(11-9-13)22(4)5/h8-11,16-18,26H,6-7,12H2,1-5H3/t16-,17+,18-,21+/m0/s1.
What are the key properties of diethyl (1S,2R,3R,4R)-2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
diethyl (1S,2R,3R,4R)-2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate has a molecular weight of 391.46 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1S,2R,3R,4R)-2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 1369470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).