tert-butyl 3-[[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]methyl]piperidine-1-carboxylate

C26H33F2NO4 — CID 19424041

IUPACtert-butyl 3-[[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(COc2ccccc2CCc2cccc(OC(F)F)c2)C1
InChIInChI=1S/C26H33F2NO4/c1-26(2,3)33-25(30)29-15-7-9-20(17-29)18-31-23-12-5-4-10-21(23)14-13-19-8-6-11-22(16-19)32-24(27)28/h4-6,8,10-12,16,20,24H,7,9,13-15,17-18H2,1-3H3
InChIKeyAAPCLASEPACBJI-UHFFFAOYSA-N
MW461.55 g/mol
LogP6.10
Rot. Bonds8

About tert-butyl 3-[[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]methyl]piperidine-1-carboxylate

tert-butyl 3-[[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]methyl]piperidine-1-carboxylate (PubChem CID 19424041) has the molecular formula C26H33F2NO4 and a molecular weight of 461.55 g/mol. Its IUPAC name is tert-butyl 3-[[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]methyl]piperidine-1-carboxylate
PubChem CID19424041
Molecular FormulaC26H33F2NO4
Molecular Weight461.55 g/mol
Exact Mass461.24
IUPAC Nametert-butyl 3-[[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(COc2ccccc2CCc2cccc(OC(F)F)c2)C1
InChIInChI=1S/C26H33F2NO4/c1-26(2,3)33-25(30)29-15-7-9-20(17-29)18-31-23-12-5-4-10-21(23)14-13-19-8-6-11-22(16-19)32-24(27)28/h4-6,8,10-12,16,20,24H,7,9,13-15,17-18H2,1-3H3
InChIKeyAAPCLASEPACBJI-UHFFFAOYSA-N
XLogP6.10
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.55
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-[[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]methyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]methyl]piperidine-1-carboxylate (CID 19424041) is tert-butyl 3-[[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(COc2ccccc2CCc2cccc(OC(F)F)c2)C1.
What is the InChIKey of tert-butyl 3-[[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]methyl]piperidine-1-carboxylate?
The InChIKey is AAPCLASEPACBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2NO4/c1-26(2,3)33-25(30)29-15-7-9-20(17-29)18-31-23-12-5-4-10-21(23)14-13-19-8-6-11-22(16-19)32-24(27)28/h4-6,8,10-12,16,20,24H,7,9,13-15,17-18H2,1-3H3.
What are the key properties of tert-butyl 3-[[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]methyl]piperidine-1-carboxylate?
tert-butyl 3-[[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]methyl]piperidine-1-carboxylate has a molecular weight of 461.55 g/mol, XLogP of 6.10, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 19424041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).