methyl 2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]acetate

C14H16FN3O2 — CID 47028758

IUPACmethyl 2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(c2cccc(F)c2C#N)CC1
InChIInChI=1S/C14H16FN3O2/c1-20-14(19)10-17-5-7-18(8-6-17)13-4-2-3-12(15)11(13)9-16/h2-4H,5-8,10H2,1H3
InChIKeyGNONESWNXPCRMU-UHFFFAOYSA-N
MW277.30 g/mol
LogP0.99
Rot. Bonds3

About methyl 2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]acetate

methyl 2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]acetate (PubChem CID 47028758) has the molecular formula C14H16FN3O2 and a molecular weight of 277.30 g/mol. Its IUPAC name is methyl 2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]acetate
PubChem CID47028758
Molecular FormulaC14H16FN3O2
Molecular Weight277.30 g/mol
Exact Mass277.12
IUPAC Namemethyl 2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(c2cccc(F)c2C#N)CC1
InChIInChI=1S/C14H16FN3O2/c1-20-14(19)10-17-5-7-18(8-6-17)13-4-2-3-12(15)11(13)9-16/h2-4H,5-8,10H2,1H3
InChIKeyGNONESWNXPCRMU-UHFFFAOYSA-N
XLogP0.99
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]acetate?
The IUPAC name of methyl 2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]acetate (CID 47028758) is methyl 2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]acetate is COC(=O)CN1CCN(c2cccc(F)c2C#N)CC1.
What is the InChIKey of methyl 2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]acetate?
The InChIKey is GNONESWNXPCRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2/c1-20-14(19)10-17-5-7-18(8-6-17)13-4-2-3-12(15)11(13)9-16/h2-4H,5-8,10H2,1H3.
What are the key properties of methyl 2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]acetate?
methyl 2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]acetate has a molecular weight of 277.30 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]acetate is sourced from PubChem (CID 47028758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).