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

C21H29NO6 — CID 7083159

IUPACdiethyl (1S,2R,3S,4S)-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-OOSNJVJTSA-N
MW391.46 g/mol
LogP1.92
Rot. Bonds6

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

diethyl (1S,2R,3S,4S)-2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (PubChem CID 7083159) has the molecular formula C21H29NO6 and a molecular weight of 391.46 g/mol. Its IUPAC name is diethyl (1S,2R,3S,4S)-2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (1S,2R,3S,4S)-2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
PubChem CID7083159
Molecular FormulaC21H29NO6
Molecular Weight391.46 g/mol
Exact Mass391.20
IUPAC Namediethyl (1S,2R,3S,4S)-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-OOSNJVJTSA-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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Frequently Asked Questions

What is the IUPAC name of diethyl (1S,2R,3S,4S)-2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The IUPAC name of diethyl (1S,2R,3S,4S)-2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (CID 7083159) is diethyl (1S,2R,3S,4S)-2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate.
What is the SMILES notation for diethyl (1S,2R,3S,4S)-2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The canonical SMILES for diethyl (1S,2R,3S,4S)-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,3S,4S)-2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The InChIKey is QUSPUJJUTGSQHE-OOSNJVJTSA-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,3S,4S)-2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
diethyl (1S,2R,3S,4S)-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,3S,4S)-2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 7083159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).