ethyl 2-cyano-2-[1-(4-fluorophenyl)piperidin-4-ylidene]acetate

C16H17FN2O2 — CID 58257583

IUPACethyl 2-cyano-2-[1-(4-fluorophenyl)piperidin-4-ylidene]acetate
SMILESCCOC(=O)C(C#N)=C1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C16H17FN2O2/c1-2-21-16(20)15(11-18)12-7-9-19(10-8-12)14-5-3-13(17)4-6-14/h3-6H,2,7-10H2,1H3
InChIKeySVEKDIDXOAYLRF-UHFFFAOYSA-N
MW288.32 g/mol
LogP2.81
Rot. Bonds3

About ethyl 2-cyano-2-[1-(4-fluorophenyl)piperidin-4-ylidene]acetate

ethyl 2-cyano-2-[1-(4-fluorophenyl)piperidin-4-ylidene]acetate (PubChem CID 58257583) has the molecular formula C16H17FN2O2 and a molecular weight of 288.32 g/mol. Its IUPAC name is ethyl 2-cyano-2-[1-(4-fluorophenyl)piperidin-4-ylidene]acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-[1-(4-fluorophenyl)piperidin-4-ylidene]acetate
PubChem CID58257583
Molecular FormulaC16H17FN2O2
Molecular Weight288.32 g/mol
Exact Mass288.13
IUPAC Nameethyl 2-cyano-2-[1-(4-fluorophenyl)piperidin-4-ylidene]acetate
SMILESCCOC(=O)C(C#N)=C1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C16H17FN2O2/c1-2-21-16(20)15(11-18)12-7-9-19(10-8-12)14-5-3-13(17)4-6-14/h3-6H,2,7-10H2,1H3
InChIKeySVEKDIDXOAYLRF-UHFFFAOYSA-N
XLogP2.81
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-cyano-2-(1-propylpiperidin-4-ylidene)acetate
CID 4050216
ethyl 4-(4-fluorophenyl)piperazine-1-carboxylate
CID 4179359
ethyl (Z)-3-amino-3-[4-(aziridin-1-yl)phenyl]-2-cyanoprop-2-enoate
CID 170190466
ethyl 5-(4-chlorophenyl)-2-cyano-5-[4-(4-fluorophenyl)piperazin-1-yl]penta-2,4-dienoate
CID 4986435
ethyl 2-cyano-2-(3,4-dihydro-1H-naphthalen-2-ylidene)acetate
CID 71351323
ethyl (E)-2-cyano-3-(4-morpholin-4-ylanilino)prop-2-enoate
CID 8811247
ethyl 2-cyano-2-(3-methylcyclobutylidene)acetate
CID 130556761
ethyl (E)-2-cyano-3-(4-morpholin-4-ylphenyl)prop-2-enoate
CID 764048
ethyl (E)-2-cyano-3-[4-(4-methylpiperidin-1-yl)anilino]prop-2-enoate
CID 8821730
ethyl 1-[(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]piperidine-4-carboxylate
CID 108854768
ethyl 2-cyano-2-[2,3-di(piperidin-1-yl)cycloprop-2-en-1-ylidene]acetate
CID 134982569
ethyl 2-oxo-2-(4-pyrrolidin-1-ylphenyl)acetate
CID 58229031

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-[1-(4-fluorophenyl)piperidin-4-ylidene]acetate?
The IUPAC name of ethyl 2-cyano-2-[1-(4-fluorophenyl)piperidin-4-ylidene]acetate (CID 58257583) is ethyl 2-cyano-2-[1-(4-fluorophenyl)piperidin-4-ylidene]acetate.
What is the SMILES notation for ethyl 2-cyano-2-[1-(4-fluorophenyl)piperidin-4-ylidene]acetate?
The canonical SMILES for ethyl 2-cyano-2-[1-(4-fluorophenyl)piperidin-4-ylidene]acetate is CCOC(=O)C(C#N)=C1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of ethyl 2-cyano-2-[1-(4-fluorophenyl)piperidin-4-ylidene]acetate?
The InChIKey is SVEKDIDXOAYLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2/c1-2-21-16(20)15(11-18)12-7-9-19(10-8-12)14-5-3-13(17)4-6-14/h3-6H,2,7-10H2,1H3.
What are the key properties of ethyl 2-cyano-2-[1-(4-fluorophenyl)piperidin-4-ylidene]acetate?
ethyl 2-cyano-2-[1-(4-fluorophenyl)piperidin-4-ylidene]acetate has a molecular weight of 288.32 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-[1-(4-fluorophenyl)piperidin-4-ylidene]acetate is sourced from PubChem (CID 58257583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).