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

C21H29NO6 — CID 11871088

IUPACdimethyl (1S,2S,3R,4R)-2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
SMILESCCN(CC)c1ccc([C@@H]2[C@H](C(=O)OC)C(=O)C[C@@](C)(O)[C@@H]2C(=O)OC)cc1
InChIInChI=1S/C21H29NO6/c1-6-22(7-2)14-10-8-13(9-11-14)16-17(19(24)27-4)15(23)12-21(3,26)18(16)20(25)28-5/h8-11,16-18,26H,6-7,12H2,1-5H3/t16-,17-,18+,21-/m1/s1
InChIKeyTZEQFQFMQZLVJN-DCXXXQMHSA-N
MW391.46 g/mol
LogP1.92
Rot. Bonds6

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

dimethyl (1S,2S,3R,4R)-2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (PubChem CID 11871088) has the molecular formula C21H29NO6 and a molecular weight of 391.46 g/mol. Its IUPAC name is dimethyl (1S,2S,3R,4R)-2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2S,3R,4R)-2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
PubChem CID11871088
Molecular FormulaC21H29NO6
Molecular Weight391.46 g/mol
Exact Mass391.20
IUPAC Namedimethyl (1S,2S,3R,4R)-2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
SMILESCCN(CC)c1ccc([C@@H]2[C@H](C(=O)OC)C(=O)C[C@@](C)(O)[C@@H]2C(=O)OC)cc1
InChIInChI=1S/C21H29NO6/c1-6-22(7-2)14-10-8-13(9-11-14)16-17(19(24)27-4)15(23)12-21(3,26)18(16)20(25)28-5/h8-11,16-18,26H,6-7,12H2,1-5H3/t16-,17-,18+,21-/m1/s1
InChIKeyTZEQFQFMQZLVJN-DCXXXQMHSA-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 dimethyl (1S,2S,3R,4R)-2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The IUPAC name of dimethyl (1S,2S,3R,4R)-2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (CID 11871088) is dimethyl (1S,2S,3R,4R)-2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2S,3R,4R)-2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The canonical SMILES for dimethyl (1S,2S,3R,4R)-2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate is CCN(CC)c1ccc([C@@H]2[C@H](C(=O)OC)C(=O)C[C@@](C)(O)[C@@H]2C(=O)OC)cc1.
What is the InChIKey of dimethyl (1S,2S,3R,4R)-2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The InChIKey is TZEQFQFMQZLVJN-DCXXXQMHSA-N. The full InChI is InChI=1S/C21H29NO6/c1-6-22(7-2)14-10-8-13(9-11-14)16-17(19(24)27-4)15(23)12-21(3,26)18(16)20(25)28-5/h8-11,16-18,26H,6-7,12H2,1-5H3/t16-,17-,18+,21-/m1/s1.
What are the key properties of dimethyl (1S,2S,3R,4R)-2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
dimethyl (1S,2S,3R,4R)-2-[4-(diethylamino)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 dimethyl (1S,2S,3R,4R)-2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 11871088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).