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

C15H18FN3O2 — CID 84757480

IUPACethyl 4-[cyano-(3-fluorophenyl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(C#N)c2cccc(F)c2)CC1
InChIInChI=1S/C15H18FN3O2/c1-2-21-15(20)19-8-6-18(7-9-19)14(11-17)12-4-3-5-13(16)10-12/h3-5,10,14H,2,6-9H2,1H3
InChIKeyVHFXGSUZTOZMJL-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.16
Rot. Bonds3

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

ethyl 4-[cyano-(3-fluorophenyl)methyl]piperazine-1-carboxylate (PubChem CID 84757480) has the molecular formula C15H18FN3O2 and a molecular weight of 291.33 g/mol. Its IUPAC name is ethyl 4-[cyano-(3-fluorophenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[cyano-(3-fluorophenyl)methyl]piperazine-1-carboxylate
PubChem CID84757480
Molecular FormulaC15H18FN3O2
Molecular Weight291.33 g/mol
Exact Mass291.14
IUPAC Nameethyl 4-[cyano-(3-fluorophenyl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(C#N)c2cccc(F)c2)CC1
InChIInChI=1S/C15H18FN3O2/c1-2-21-15(20)19-8-6-18(7-9-19)14(11-17)12-4-3-5-13(16)10-12/h3-5,10,14H,2,6-9H2,1H3
InChIKeyVHFXGSUZTOZMJL-UHFFFAOYSA-N
XLogP2.16
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 ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[cyano(thiophen-3-yl)methyl]piperazine-1-carboxylate
CID 84757482
ethyl 4-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)acetyl]piperazine-1-carboxylate
CID 97189636
ethyl 1-[cyano-(3-methylphenyl)methyl]piperidine-4-carboxylate
CID 84756737
2-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile
CID 110349882
ethyl 4-[(R)-(2-benzamido-5-ethylthiophen-3-yl)-(3-fluorophenyl)methyl]piperazine-1-carboxylate
CID 1416904
ethyl 4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1-carboxylate
CID 2654273
2-(3-methoxyphenyl)-2-[4-(2-phenoxyacetyl)piperazin-1-yl]acetonitrile
CID 110349895
benzyl 4-[cyano-(2-methylphenyl)methyl]piperazine-1-carboxylate
CID 110349721
2-(4-methylphenyl)-2-(4-propanoylpiperazin-1-yl)acetonitrile
CID 110349764
ethyl 4-[(2-cyano-5-fluorophenyl)methyl]piperazine-1-carboxylate
CID 103760545
ethyl 4-[3-(3-fluorophenyl)-3-imidazo[1,2-a]pyridin-3-ylpropanoyl]piperazine-1-carboxylate
CID 42782100
ethyl 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate
CID 10318399

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[cyano-(3-fluorophenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[cyano-(3-fluorophenyl)methyl]piperazine-1-carboxylate (CID 84757480) is ethyl 4-[cyano-(3-fluorophenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[cyano-(3-fluorophenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[cyano-(3-fluorophenyl)methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(C#N)c2cccc(F)c2)CC1.
What is the InChIKey of ethyl 4-[cyano-(3-fluorophenyl)methyl]piperazine-1-carboxylate?
The InChIKey is VHFXGSUZTOZMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O2/c1-2-21-15(20)19-8-6-18(7-9-19)14(11-17)12-4-3-5-13(16)10-12/h3-5,10,14H,2,6-9H2,1H3.
What are the key properties of ethyl 4-[cyano-(3-fluorophenyl)methyl]piperazine-1-carboxylate?
ethyl 4-[cyano-(3-fluorophenyl)methyl]piperazine-1-carboxylate has a molecular weight of 291.33 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[cyano-(3-fluorophenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 84757480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).