ethyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate

C15H18FN3O2 — CID 68765124

IUPACethyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2ccc(F)c(C#N)c2)CC1
InChIInChI=1S/C15H18FN3O2/c1-2-21-15(20)19-7-5-18(6-8-19)11-12-3-4-14(16)13(9-12)10-17/h3-4,9H,2,5-8,11H2,1H3
InChIKeyIWGHGVQWGQEVND-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.97
Rot. Bonds3

About ethyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate

ethyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate (PubChem CID 68765124) has the molecular formula C15H18FN3O2 and a molecular weight of 291.33 g/mol. Its IUPAC name is ethyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate
PubChem CID68765124
Molecular FormulaC15H18FN3O2
Molecular Weight291.33 g/mol
Exact Mass291.14
IUPAC Nameethyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2ccc(F)c(C#N)c2)CC1
InChIInChI=1S/C15H18FN3O2/c1-2-21-15(20)19-7-5-18(6-8-19)11-12-3-4-14(16)13(9-12)10-17/h3-4,9H,2,5-8,11H2,1H3
InChIKeyIWGHGVQWGQEVND-UHFFFAOYSA-N
XLogP1.97
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate
CID 68767674
ethyl 4-[(2-cyano-5-fluorophenyl)methyl]piperazine-1-carboxylate
CID 103760545
methyl 1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylate
CID 103758264
5-[[4-(2-cyanopropan-2-yl)piperazin-1-yl]methyl]-2-fluorobenzonitrile
CID 107881011
1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 107882866
1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 113256160
2-fluoro-5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]benzonitrile
CID 103758584
5-[(3,3-dimethylpyrrolidin-1-yl)methyl]-2-fluorobenzonitrile
CID 113256188
ethyl 4-[(3-methoxycarbonylphenyl)methyl]piperazine-1-carboxylate
CID 78789966
(3S,4S)-1-[(3-cyano-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxamide
CID 128987189
ethyl 4-[[2-(aminomethyl)-4-pyridinyl]methyl]piperazine-1-carboxylate
CID 107876899
propan-2-yl 2-[4-[(3-cyano-4-fluorophenyl)methyl]piperazin-1-yl]-4-methylpyridine-3-carboxylate
CID 67322828

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate (CID 68765124) is ethyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cc2ccc(F)c(C#N)c2)CC1.
What is the InChIKey of ethyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate?
The InChIKey is IWGHGVQWGQEVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O2/c1-2-21-15(20)19-7-5-18(6-8-19)11-12-3-4-14(16)13(9-12)10-17/h3-4,9H,2,5-8,11H2,1H3.
What are the key properties of ethyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate?
ethyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate has a molecular weight of 291.33 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 68765124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).