diethyl (5E,7E)-2-cyano-1-[(1R)-2-hydroxy-1-phenylethyl]-3,4-dihydro-2H-azocine-6,7-dicarboxylate

C22H26N2O5 — CID 10949346

IUPACdiethyl (5E,7E)-2-cyano-1-[(1R)-2-hydroxy-1-phenylethyl]-3,4-dihydro-2H-azocine-6,7-dicarboxylate
SMILESCCOC(=O)C1=C/CCC(C#N)N([C@@H](CO)c2ccccc2)/C=C\1C(=O)OCC
InChIInChI=1S/C22H26N2O5/c1-3-28-21(26)18-12-8-11-17(13-23)24(14-19(18)22(27)29-4-2)20(15-25)16-9-6-5-7-10-16/h5-7,9-10,12,14,17,20,25H,3-4,8,11,15H2,1-2H3/b18-12+,19-14+/t17?,20-/m0/s1
InChIKeyURPJRWOMFKHDCN-RMSGLRNPSA-N
MW398.46 g/mol
LogP2.64
Rot. Bonds7

About diethyl (5E,7E)-2-cyano-1-[(1R)-2-hydroxy-1-phenylethyl]-3,4-dihydro-2H-azocine-6,7-dicarboxylate

diethyl (5E,7E)-2-cyano-1-[(1R)-2-hydroxy-1-phenylethyl]-3,4-dihydro-2H-azocine-6,7-dicarboxylate (PubChem CID 10949346) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is diethyl (5E,7E)-2-cyano-1-[(1R)-2-hydroxy-1-phenylethyl]-3,4-dihydro-2H-azocine-6,7-dicarboxylate.

Molecular Properties

Compound Namediethyl (5E,7E)-2-cyano-1-[(1R)-2-hydroxy-1-phenylethyl]-3,4-dihydro-2H-azocine-6,7-dicarboxylate
PubChem CID10949346
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Namediethyl (5E,7E)-2-cyano-1-[(1R)-2-hydroxy-1-phenylethyl]-3,4-dihydro-2H-azocine-6,7-dicarboxylate
SMILESCCOC(=O)C1=C/CCC(C#N)N([C@@H](CO)c2ccccc2)/C=C\1C(=O)OCC
InChIInChI=1S/C22H26N2O5/c1-3-28-21(26)18-12-8-11-17(13-23)24(14-19(18)22(27)29-4-2)20(15-25)16-9-6-5-7-10-16/h5-7,9-10,12,14,17,20,25H,3-4,8,11,15H2,1-2H3/b18-12+,19-14+/t17?,20-/m0/s1
InChIKeyURPJRWOMFKHDCN-RMSGLRNPSA-N
XLogP2.64
TPSA99.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze diethyl (5E,7E)-2-cyano-1-[(1R)-2-hydroxy-1-phenylethyl]-3,4-dihydro-2H-azocine-6,7-dicarboxylate with MolForge

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Related Compounds

diethyl 4-methylcyclohepta-2,7-diene-1,2-dicarboxylate
CID 66809203
ethyl 1-[(1S)-2-hydroxy-1-phenylethyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 101250288
diethyl cyclohepta-2,7-diene-1,2-dicarboxylate
CID 66809712
ethyl 2-benzyl-3-cyano-3,4-dihydropyrazole-5-carboxylate
CID 134871021
ethyl N-[cyano(phenyl)methyl]carbamate
CID 60763548
ethyl N-[(1R)-2-hydroxy-1-phenylethyl]carbamate
CID 7023599
methyl 2-[(2S,5R)-1-[(1R)-2-hydroxy-1-phenylethyl]-5-(2-methoxy-2-oxoethyl)pyrrolidin-2-yl]acetate
CID 101453198
ethyl 2-cyanocyclohex-2-ene-1-carboxylate
CID 15051955
ethyl 1-benzhydryl-3-phenyl-2,3-dihydropyrrole-4-carboxylate
CID 164675466
2-(3-ethylazetidin-1-yl)-2-phenylethanol
CID 104549564
ethyl 2-benzhydryloxy-2-cyanoacetate
CID 24975162
ethyl 1-(2-cyano-2-phenylethyl)pyrrolidine-2-carboxylate
CID 64536050

Frequently Asked Questions

What is the IUPAC name of diethyl (5E,7E)-2-cyano-1-[(1R)-2-hydroxy-1-phenylethyl]-3,4-dihydro-2H-azocine-6,7-dicarboxylate?
The IUPAC name of diethyl (5E,7E)-2-cyano-1-[(1R)-2-hydroxy-1-phenylethyl]-3,4-dihydro-2H-azocine-6,7-dicarboxylate (CID 10949346) is diethyl (5E,7E)-2-cyano-1-[(1R)-2-hydroxy-1-phenylethyl]-3,4-dihydro-2H-azocine-6,7-dicarboxylate.
What is the SMILES notation for diethyl (5E,7E)-2-cyano-1-[(1R)-2-hydroxy-1-phenylethyl]-3,4-dihydro-2H-azocine-6,7-dicarboxylate?
The canonical SMILES for diethyl (5E,7E)-2-cyano-1-[(1R)-2-hydroxy-1-phenylethyl]-3,4-dihydro-2H-azocine-6,7-dicarboxylate is CCOC(=O)C1=C/CCC(C#N)N([C@@H](CO)c2ccccc2)/C=C\1C(=O)OCC.
What is the InChIKey of diethyl (5E,7E)-2-cyano-1-[(1R)-2-hydroxy-1-phenylethyl]-3,4-dihydro-2H-azocine-6,7-dicarboxylate?
The InChIKey is URPJRWOMFKHDCN-RMSGLRNPSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-3-28-21(26)18-12-8-11-17(13-23)24(14-19(18)22(27)29-4-2)20(15-25)16-9-6-5-7-10-16/h5-7,9-10,12,14,17,20,25H,3-4,8,11,15H2,1-2H3/b18-12+,19-14+/t17?,20-/m0/s1.
What are the key properties of diethyl (5E,7E)-2-cyano-1-[(1R)-2-hydroxy-1-phenylethyl]-3,4-dihydro-2H-azocine-6,7-dicarboxylate?
diethyl (5E,7E)-2-cyano-1-[(1R)-2-hydroxy-1-phenylethyl]-3,4-dihydro-2H-azocine-6,7-dicarboxylate has a molecular weight of 398.46 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (5E,7E)-2-cyano-1-[(1R)-2-hydroxy-1-phenylethyl]-3,4-dihydro-2H-azocine-6,7-dicarboxylate is sourced from PubChem (CID 10949346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).