diethyl 2-[(1R,2R)-2-cyano-2-(4-cyanophenyl)-1-(3-fluorophenyl)ethyl]propanedioate

C23H21FN2O4 — CID 102136990

IUPACdiethyl 2-[(1R,2R)-2-cyano-2-(4-cyanophenyl)-1-(3-fluorophenyl)ethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@H](c1cccc(F)c1)[C@@H](C#N)c1ccc(C#N)cc1
InChIInChI=1S/C23H21FN2O4/c1-3-29-22(27)21(23(28)30-4-2)20(17-6-5-7-18(24)12-17)19(14-26)16-10-8-15(13-25)9-11-16/h5-12,19-21H,3-4H2,1-2H3/t19-,20+/m0/s1
InChIKeySHSYYZKECTXXRE-VQTJNVASSA-N
MW408.43 g/mol
LogP3.83
Rot. Bonds8

About diethyl 2-[(1R,2R)-2-cyano-2-(4-cyanophenyl)-1-(3-fluorophenyl)ethyl]propanedioate

diethyl 2-[(1R,2R)-2-cyano-2-(4-cyanophenyl)-1-(3-fluorophenyl)ethyl]propanedioate (PubChem CID 102136990) has the molecular formula C23H21FN2O4 and a molecular weight of 408.43 g/mol. Its IUPAC name is diethyl 2-[(1R,2R)-2-cyano-2-(4-cyanophenyl)-1-(3-fluorophenyl)ethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(1R,2R)-2-cyano-2-(4-cyanophenyl)-1-(3-fluorophenyl)ethyl]propanedioate
PubChem CID102136990
Molecular FormulaC23H21FN2O4
Molecular Weight408.43 g/mol
Exact Mass408.15
IUPAC Namediethyl 2-[(1R,2R)-2-cyano-2-(4-cyanophenyl)-1-(3-fluorophenyl)ethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@H](c1cccc(F)c1)[C@@H](C#N)c1ccc(C#N)cc1
InChIInChI=1S/C23H21FN2O4/c1-3-29-22(27)21(23(28)30-4-2)20(17-6-5-7-18(24)12-17)19(14-26)16-10-8-15(13-25)9-11-16/h5-12,19-21H,3-4H2,1-2H3/t19-,20+/m0/s1
InChIKeySHSYYZKECTXXRE-VQTJNVASSA-N
XLogP3.83
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-[(R)-cyano-(4-fluorophenyl)methyl]propanedioate
CID 134942824
diethyl 2-[(1R,2R)-1-(3-chlorophenyl)-2-cyano-2-(4-nitrophenyl)ethyl]propanedioate
CID 102136983
ethyl 3-cyano-3-(4-fluorophenyl)-2-phenylpropanoate
CID 54432269
4-cyano-3-(3-fluorophenyl)-4-(4-fluorophenyl)butanoic acid
CID 14838746
3-cyano-N,N-diethyl-3-(3-fluorophenyl)propanamide
CID 82139134
2-(3-fluorophenyl)-3-oxohexanenitrile
CID 43157077
ethyl 3-(3-fluorophenyl)-2,3-dihydroxypropanoate
CID 171865537
ethyl 2-(3-fluorophenyl)-2-isocyanoacetate
CID 140839198
ethyl 2-diethoxyphosphoryl-2-(3-fluorophenyl)acetate
CID 19920663
ethyl 2-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-(3-fluorophenyl)acetate
CID 79471877
ethyl 3-(3-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate
CID 62397600
ethyl 4-[cyano-(3-fluorophenyl)methyl]piperazine-1-carboxylate
CID 84757480

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(1R,2R)-2-cyano-2-(4-cyanophenyl)-1-(3-fluorophenyl)ethyl]propanedioate?
The IUPAC name of diethyl 2-[(1R,2R)-2-cyano-2-(4-cyanophenyl)-1-(3-fluorophenyl)ethyl]propanedioate (CID 102136990) is diethyl 2-[(1R,2R)-2-cyano-2-(4-cyanophenyl)-1-(3-fluorophenyl)ethyl]propanedioate.
What is the SMILES notation for diethyl 2-[(1R,2R)-2-cyano-2-(4-cyanophenyl)-1-(3-fluorophenyl)ethyl]propanedioate?
The canonical SMILES for diethyl 2-[(1R,2R)-2-cyano-2-(4-cyanophenyl)-1-(3-fluorophenyl)ethyl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@H](c1cccc(F)c1)[C@@H](C#N)c1ccc(C#N)cc1.
What is the InChIKey of diethyl 2-[(1R,2R)-2-cyano-2-(4-cyanophenyl)-1-(3-fluorophenyl)ethyl]propanedioate?
The InChIKey is SHSYYZKECTXXRE-VQTJNVASSA-N. The full InChI is InChI=1S/C23H21FN2O4/c1-3-29-22(27)21(23(28)30-4-2)20(17-6-5-7-18(24)12-17)19(14-26)16-10-8-15(13-25)9-11-16/h5-12,19-21H,3-4H2,1-2H3/t19-,20+/m0/s1.
What are the key properties of diethyl 2-[(1R,2R)-2-cyano-2-(4-cyanophenyl)-1-(3-fluorophenyl)ethyl]propanedioate?
diethyl 2-[(1R,2R)-2-cyano-2-(4-cyanophenyl)-1-(3-fluorophenyl)ethyl]propanedioate has a molecular weight of 408.43 g/mol, XLogP of 3.83, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1R,2R)-2-cyano-2-(4-cyanophenyl)-1-(3-fluorophenyl)ethyl]propanedioate is sourced from PubChem (CID 102136990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).