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

C22H21FN2O6 — CID 102136980

IUPACdiethyl 2-[(1R,2R)-2-cyano-1-(4-fluorophenyl)-2-(4-nitrophenyl)ethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@H](c1ccc(F)cc1)[C@@H](C#N)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H21FN2O6/c1-3-30-21(26)20(22(27)31-4-2)19(15-5-9-16(23)10-6-15)18(13-24)14-7-11-17(12-8-14)25(28)29/h5-12,18-20H,3-4H2,1-2H3/t18-,19+/m0/s1
InChIKeyNLGVXMUBQPHZRO-RBUKOAKNSA-N
MW428.42 g/mol
LogP3.87
Rot. Bonds9

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

diethyl 2-[(1R,2R)-2-cyano-1-(4-fluorophenyl)-2-(4-nitrophenyl)ethyl]propanedioate (PubChem CID 102136980) has the molecular formula C22H21FN2O6 and a molecular weight of 428.42 g/mol. Its IUPAC name is diethyl 2-[(1R,2R)-2-cyano-1-(4-fluorophenyl)-2-(4-nitrophenyl)ethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(1R,2R)-2-cyano-1-(4-fluorophenyl)-2-(4-nitrophenyl)ethyl]propanedioate
PubChem CID102136980
Molecular FormulaC22H21FN2O6
Molecular Weight428.42 g/mol
Exact Mass428.14
IUPAC Namediethyl 2-[(1R,2R)-2-cyano-1-(4-fluorophenyl)-2-(4-nitrophenyl)ethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@H](c1ccc(F)cc1)[C@@H](C#N)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H21FN2O6/c1-3-30-21(26)20(22(27)31-4-2)19(15-5-9-16(23)10-6-15)18(13-24)14-7-11-17(12-8-14)25(28)29/h5-12,18-20H,3-4H2,1-2H3/t18-,19+/m0/s1
InChIKeyNLGVXMUBQPHZRO-RBUKOAKNSA-N
XLogP3.87
TPSA119.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(1R,2R)-2-cyano-1-(4-fluorophenyl)-2-(4-nitrophenyl)ethyl]propanedioate?
The IUPAC name of diethyl 2-[(1R,2R)-2-cyano-1-(4-fluorophenyl)-2-(4-nitrophenyl)ethyl]propanedioate (CID 102136980) is diethyl 2-[(1R,2R)-2-cyano-1-(4-fluorophenyl)-2-(4-nitrophenyl)ethyl]propanedioate.
What is the SMILES notation for diethyl 2-[(1R,2R)-2-cyano-1-(4-fluorophenyl)-2-(4-nitrophenyl)ethyl]propanedioate?
The canonical SMILES for diethyl 2-[(1R,2R)-2-cyano-1-(4-fluorophenyl)-2-(4-nitrophenyl)ethyl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@H](c1ccc(F)cc1)[C@@H](C#N)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of diethyl 2-[(1R,2R)-2-cyano-1-(4-fluorophenyl)-2-(4-nitrophenyl)ethyl]propanedioate?
The InChIKey is NLGVXMUBQPHZRO-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H21FN2O6/c1-3-30-21(26)20(22(27)31-4-2)19(15-5-9-16(23)10-6-15)18(13-24)14-7-11-17(12-8-14)25(28)29/h5-12,18-20H,3-4H2,1-2H3/t18-,19+/m0/s1.
What are the key properties of diethyl 2-[(1R,2R)-2-cyano-1-(4-fluorophenyl)-2-(4-nitrophenyl)ethyl]propanedioate?
diethyl 2-[(1R,2R)-2-cyano-1-(4-fluorophenyl)-2-(4-nitrophenyl)ethyl]propanedioate has a molecular weight of 428.42 g/mol, XLogP of 3.87, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1R,2R)-2-cyano-1-(4-fluorophenyl)-2-(4-nitrophenyl)ethyl]propanedioate is sourced from PubChem (CID 102136980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).