ethyl 2-cyano-5-(4-fluorophenyl)-5-iminopentanoate

C14H15FN2O2 — CID 129168904

IUPACethyl 2-cyano-5-(4-fluorophenyl)-5-iminopentanoate
SMILES[H]/N=C(\CCC(C#N)C(=O)OCC)c1ccc(F)cc1
InChIInChI=1S/C14H15FN2O2/c1-2-19-14(18)11(9-16)5-8-13(17)10-3-6-12(15)7-4-10/h3-4,6-7,11,17H,2,5,8H2,1H3/b17-13+
InChIKeyNQVNNXNFCBGHRV-GHRIWEEISA-N
MW262.28 g/mol
LogP2.68
Rot. Bonds6

About ethyl 2-cyano-5-(4-fluorophenyl)-5-iminopentanoate

ethyl 2-cyano-5-(4-fluorophenyl)-5-iminopentanoate (PubChem CID 129168904) has the molecular formula C14H15FN2O2 and a molecular weight of 262.28 g/mol. Its IUPAC name is ethyl 2-cyano-5-(4-fluorophenyl)-5-iminopentanoate.

Molecular Properties

Compound Nameethyl 2-cyano-5-(4-fluorophenyl)-5-iminopentanoate
PubChem CID129168904
Molecular FormulaC14H15FN2O2
Molecular Weight262.28 g/mol
Exact Mass262.11
IUPAC Nameethyl 2-cyano-5-(4-fluorophenyl)-5-iminopentanoate
SMILES[H]/N=C(\CCC(C#N)C(=O)OCC)c1ccc(F)cc1
InChIInChI=1S/C14H15FN2O2/c1-2-19-14(18)11(9-16)5-8-13(17)10-3-6-12(15)7-4-10/h3-4,6-7,11,17H,2,5,8H2,1H3/b17-13+
InChIKeyNQVNNXNFCBGHRV-GHRIWEEISA-N
XLogP2.68
TPSA73.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl 2-cyano-5-(4-fluorophenyl)-5-iminopentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-cyano-3-(4-fluorophenyl)-3-oxopropanoate
CID 45156696
ethyl 5-[(S)-tert-butylsulfinyl]imino-2-cyano-5-(4-fluorophenyl)pentanoate
CID 163478193
diethyl (2R)-2-cyanopentanedioate
CID 51381364
diethyl 2-[(R)-cyano-(4-fluorophenyl)methyl]propanedioate
CID 134942824
ethyl 4-cyano-2-(4-fluorobenzoyl)-3-methylbutanoate
CID 174936390
5-cyano-6-ethoxy-6-oxohexanoic acid
CID 175412793
ethyl 4-(4-bromophenyl)-2-cyano-4-oxobutanoate
CID 69499784
ethyl 2-cyano-5-phenylpentanoate
CID 14921743
diethyl 2,4-dicyanopentanedioate
CID 15932776
ethyl (5R)-5-amino-2-cyano-5-(4-fluorophenyl)pentanoate;ethyl (5R)-5-[[(R)-tert-butylsulfinyl]amino]-2-cyano-5-(4-fluorophenyl)pentanoate;dihydrochloride
CID 158353438
ethyl 2-cyano-3-oxo-3-phenylpropanoate
CID 3613418
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-5-(4-fluorophenyl)-5-iminopentanoate?
The IUPAC name of ethyl 2-cyano-5-(4-fluorophenyl)-5-iminopentanoate (CID 129168904) is ethyl 2-cyano-5-(4-fluorophenyl)-5-iminopentanoate.
What is the SMILES notation for ethyl 2-cyano-5-(4-fluorophenyl)-5-iminopentanoate?
The canonical SMILES for ethyl 2-cyano-5-(4-fluorophenyl)-5-iminopentanoate is [H]/N=C(\CCC(C#N)C(=O)OCC)c1ccc(F)cc1.
What is the InChIKey of ethyl 2-cyano-5-(4-fluorophenyl)-5-iminopentanoate?
The InChIKey is NQVNNXNFCBGHRV-GHRIWEEISA-N. The full InChI is InChI=1S/C14H15FN2O2/c1-2-19-14(18)11(9-16)5-8-13(17)10-3-6-12(15)7-4-10/h3-4,6-7,11,17H,2,5,8H2,1H3/b17-13+.
What are the key properties of ethyl 2-cyano-5-(4-fluorophenyl)-5-iminopentanoate?
ethyl 2-cyano-5-(4-fluorophenyl)-5-iminopentanoate has a molecular weight of 262.28 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-5-(4-fluorophenyl)-5-iminopentanoate is sourced from PubChem (CID 129168904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).