diethyl 2-[(R)-cyano-(4-fluorophenyl)methyl]propanedioate

C15H16FNO4 — CID 134942824

IUPACdiethyl 2-[(R)-cyano-(4-fluorophenyl)methyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H](C#N)c1ccc(F)cc1
InChIInChI=1S/C15H16FNO4/c1-3-20-14(18)13(15(19)21-4-2)12(9-17)10-5-7-11(16)8-6-10/h5-8,12-13H,3-4H2,1-2H3/t12-/m0/s1
InChIKeyCYLDMEXADVDQDO-LBPRGKRZSA-N
MW293.29 g/mol
LogP2.18
Rot. Bonds6

About diethyl 2-[(R)-cyano-(4-fluorophenyl)methyl]propanedioate

diethyl 2-[(R)-cyano-(4-fluorophenyl)methyl]propanedioate (PubChem CID 134942824) has the molecular formula C15H16FNO4 and a molecular weight of 293.29 g/mol. Its IUPAC name is diethyl 2-[(R)-cyano-(4-fluorophenyl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(R)-cyano-(4-fluorophenyl)methyl]propanedioate
PubChem CID134942824
Molecular FormulaC15H16FNO4
Molecular Weight293.29 g/mol
Exact Mass293.11
IUPAC Namediethyl 2-[(R)-cyano-(4-fluorophenyl)methyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H](C#N)c1ccc(F)cc1
InChIInChI=1S/C15H16FNO4/c1-3-20-14(18)13(15(19)21-4-2)12(9-17)10-5-7-11(16)8-6-10/h5-8,12-13H,3-4H2,1-2H3/t12-/m0/s1
InChIKeyCYLDMEXADVDQDO-LBPRGKRZSA-N
XLogP2.18
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 258820
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CID 69090
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CID 22845
Diethyl phenylmalonate
CID 66514
Ethyl phenylcyanoacetate
CID 95298
Ethyl 2-cyano-3-phenylpropanoate
CID 228103
1,3-Diethyl 2-(cyanophenylmethyl)propanedioate
CID 658508
Diethyl 2-fluoro-2-phenylmalonate
CID 4246642
Ethyl gamma-cyano-gamma-methylbenzenebutanoate
CID 99001
Ethyl 2-cyano-3,3-diphenylbutanoate
CID 52414
Ethyl alpha-cyano-alpha-ethylbenzeneacetate
CID 250114
Ethyl 2-(2-fluorobenzyl)-3-oxobutanoate
CID 2758957

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(R)-cyano-(4-fluorophenyl)methyl]propanedioate?
The IUPAC name of diethyl 2-[(R)-cyano-(4-fluorophenyl)methyl]propanedioate (CID 134942824) is diethyl 2-[(R)-cyano-(4-fluorophenyl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-[(R)-cyano-(4-fluorophenyl)methyl]propanedioate?
The canonical SMILES for diethyl 2-[(R)-cyano-(4-fluorophenyl)methyl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@@H](C#N)c1ccc(F)cc1.
What is the InChIKey of diethyl 2-[(R)-cyano-(4-fluorophenyl)methyl]propanedioate?
The InChIKey is CYLDMEXADVDQDO-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H16FNO4/c1-3-20-14(18)13(15(19)21-4-2)12(9-17)10-5-7-11(16)8-6-10/h5-8,12-13H,3-4H2,1-2H3/t12-/m0/s1.
What are the key properties of diethyl 2-[(R)-cyano-(4-fluorophenyl)methyl]propanedioate?
diethyl 2-[(R)-cyano-(4-fluorophenyl)methyl]propanedioate has a molecular weight of 293.29 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(R)-cyano-(4-fluorophenyl)methyl]propanedioate is sourced from PubChem (CID 134942824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).