methyl 1-[2-cyano-5-(2-fluorophenyl)phenyl]piperidine-4-carboxylate

C20H19FN2O2 — CID 171037847

IUPACmethyl 1-[2-cyano-5-(2-fluorophenyl)phenyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2cc(-c3ccccc3F)ccc2C#N)CC1
InChIInChI=1S/C20H19FN2O2/c1-25-20(24)14-8-10-23(11-9-14)19-12-15(6-7-16(19)13-22)17-4-2-3-5-18(17)21/h2-7,12,14H,8-11H2,1H3
InChIKeySMAJEBBVRPXLDG-UHFFFAOYSA-N
MW338.38 g/mol
LogP3.75
Rot. Bonds3

About methyl 1-[2-cyano-5-(2-fluorophenyl)phenyl]piperidine-4-carboxylate

methyl 1-[2-cyano-5-(2-fluorophenyl)phenyl]piperidine-4-carboxylate (PubChem CID 171037847) has the molecular formula C20H19FN2O2 and a molecular weight of 338.38 g/mol. Its IUPAC name is methyl 1-[2-cyano-5-(2-fluorophenyl)phenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-cyano-5-(2-fluorophenyl)phenyl]piperidine-4-carboxylate
PubChem CID171037847
Molecular FormulaC20H19FN2O2
Molecular Weight338.38 g/mol
Exact Mass338.14
IUPAC Namemethyl 1-[2-cyano-5-(2-fluorophenyl)phenyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2cc(-c3ccccc3F)ccc2C#N)CC1
InChIInChI=1S/C20H19FN2O2/c1-25-20(24)14-8-10-23(11-9-14)19-12-15(6-7-16(19)13-22)17-4-2-3-5-18(17)21/h2-7,12,14H,8-11H2,1H3
InChIKeySMAJEBBVRPXLDG-UHFFFAOYSA-N
XLogP3.75
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-cyano-5-(2-fluorophenyl)phenyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-cyano-5-(2-fluorophenyl)phenyl]piperidine-4-carboxylate (CID 171037847) is methyl 1-[2-cyano-5-(2-fluorophenyl)phenyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-cyano-5-(2-fluorophenyl)phenyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-cyano-5-(2-fluorophenyl)phenyl]piperidine-4-carboxylate is COC(=O)C1CCN(c2cc(-c3ccccc3F)ccc2C#N)CC1.
What is the InChIKey of methyl 1-[2-cyano-5-(2-fluorophenyl)phenyl]piperidine-4-carboxylate?
The InChIKey is SMAJEBBVRPXLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O2/c1-25-20(24)14-8-10-23(11-9-14)19-12-15(6-7-16(19)13-22)17-4-2-3-5-18(17)21/h2-7,12,14H,8-11H2,1H3.
What are the key properties of methyl 1-[2-cyano-5-(2-fluorophenyl)phenyl]piperidine-4-carboxylate?
methyl 1-[2-cyano-5-(2-fluorophenyl)phenyl]piperidine-4-carboxylate has a molecular weight of 338.38 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-cyano-5-(2-fluorophenyl)phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 171037847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).