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

C20H27FN2O3 — CID 59263029

IUPACtert-butyl 4-[3-(4-cyano-3-fluorophenoxy)propyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCOc2ccc(C#N)c(F)c2)CC1
InChIInChI=1S/C20H27FN2O3/c1-20(2,3)26-19(24)23-10-8-15(9-11-23)5-4-12-25-17-7-6-16(14-22)18(21)13-17/h6-7,13,15H,4-5,8-12H2,1-3H3
InChIKeyZTVQNHATDMGVMO-UHFFFAOYSA-N
MW362.45 g/mol
LogP4.50
Rot. Bonds5

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

tert-butyl 4-[3-(4-cyano-3-fluorophenoxy)propyl]piperidine-1-carboxylate (PubChem CID 59263029) has the molecular formula C20H27FN2O3 and a molecular weight of 362.45 g/mol. Its IUPAC name is tert-butyl 4-[3-(4-cyano-3-fluorophenoxy)propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(4-cyano-3-fluorophenoxy)propyl]piperidine-1-carboxylate
PubChem CID59263029
Molecular FormulaC20H27FN2O3
Molecular Weight362.45 g/mol
Exact Mass362.20
IUPAC Nametert-butyl 4-[3-(4-cyano-3-fluorophenoxy)propyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCOc2ccc(C#N)c(F)c2)CC1
InChIInChI=1S/C20H27FN2O3/c1-20(2,3)26-19(24)23-10-8-15(9-11-23)5-4-12-25-17-7-6-16(14-22)18(21)13-17/h6-7,13,15H,4-5,8-12H2,1-3H3
InChIKeyZTVQNHATDMGVMO-UHFFFAOYSA-N
XLogP4.50
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(4-cyano-3-fluorophenoxy)propyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(4-cyano-3-fluorophenoxy)propyl]piperidine-1-carboxylate (CID 59263029) is tert-butyl 4-[3-(4-cyano-3-fluorophenoxy)propyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(4-cyano-3-fluorophenoxy)propyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(4-cyano-3-fluorophenoxy)propyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCCOc2ccc(C#N)c(F)c2)CC1.
What is the InChIKey of tert-butyl 4-[3-(4-cyano-3-fluorophenoxy)propyl]piperidine-1-carboxylate?
The InChIKey is ZTVQNHATDMGVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O3/c1-20(2,3)26-19(24)23-10-8-15(9-11-23)5-4-12-25-17-7-6-16(14-22)18(21)13-17/h6-7,13,15H,4-5,8-12H2,1-3H3.
What are the key properties of tert-butyl 4-[3-(4-cyano-3-fluorophenoxy)propyl]piperidine-1-carboxylate?
tert-butyl 4-[3-(4-cyano-3-fluorophenoxy)propyl]piperidine-1-carboxylate has a molecular weight of 362.45 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(4-cyano-3-fluorophenoxy)propyl]piperidine-1-carboxylate is sourced from PubChem (CID 59263029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).