tert-butyl 4-[(2-cyano-3-fluorophenoxy)methyl]piperidine-1-carboxylate

C18H23FN2O3 — CID 24776786

IUPACtert-butyl 4-[(2-cyano-3-fluorophenoxy)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2cccc(F)c2C#N)CC1
InChIInChI=1S/C18H23FN2O3/c1-18(2,3)24-17(22)21-9-7-13(8-10-21)12-23-16-6-4-5-15(19)14(16)11-20/h4-6,13H,7-10,12H2,1-3H3
InChIKeyCUUIHOADJPGFAA-UHFFFAOYSA-N
MW334.39 g/mol
LogP3.72
Rot. Bonds3

About tert-butyl 4-[(2-cyano-3-fluorophenoxy)methyl]piperidine-1-carboxylate

tert-butyl 4-[(2-cyano-3-fluorophenoxy)methyl]piperidine-1-carboxylate (PubChem CID 24776786) has the molecular formula C18H23FN2O3 and a molecular weight of 334.39 g/mol. Its IUPAC name is tert-butyl 4-[(2-cyano-3-fluorophenoxy)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-cyano-3-fluorophenoxy)methyl]piperidine-1-carboxylate
PubChem CID24776786
Molecular FormulaC18H23FN2O3
Molecular Weight334.39 g/mol
Exact Mass334.17
IUPAC Nametert-butyl 4-[(2-cyano-3-fluorophenoxy)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2cccc(F)c2C#N)CC1
InChIInChI=1S/C18H23FN2O3/c1-18(2,3)24-17(22)21-9-7-13(8-10-21)12-23-16-6-4-5-15(19)14(16)11-20/h4-6,13H,7-10,12H2,1-3H3
InChIKeyCUUIHOADJPGFAA-UHFFFAOYSA-N
XLogP3.72
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-cyano-3-fluorophenoxy)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-cyano-3-fluorophenoxy)methyl]piperidine-1-carboxylate (CID 24776786) is tert-butyl 4-[(2-cyano-3-fluorophenoxy)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-cyano-3-fluorophenoxy)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-cyano-3-fluorophenoxy)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COc2cccc(F)c2C#N)CC1.
What is the InChIKey of tert-butyl 4-[(2-cyano-3-fluorophenoxy)methyl]piperidine-1-carboxylate?
The InChIKey is CUUIHOADJPGFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O3/c1-18(2,3)24-17(22)21-9-7-13(8-10-21)12-23-16-6-4-5-15(19)14(16)11-20/h4-6,13H,7-10,12H2,1-3H3.
What are the key properties of tert-butyl 4-[(2-cyano-3-fluorophenoxy)methyl]piperidine-1-carboxylate?
tert-butyl 4-[(2-cyano-3-fluorophenoxy)methyl]piperidine-1-carboxylate has a molecular weight of 334.39 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-cyano-3-fluorophenoxy)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 24776786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).