tert-butyl (2R,4R)-2-phenyl-4-(trifluoromethoxy)piperidine-1-carboxylate

C17H22F3NO3 — CID 135283941

IUPACtert-butyl (2R,4R)-2-phenyl-4-(trifluoromethoxy)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](OC(F)(F)F)C[C@@H]1c1ccccc1
InChIInChI=1S/C17H22F3NO3/c1-16(2,3)24-15(22)21-10-9-13(23-17(18,19)20)11-14(21)12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3/t13-,14-/m1/s1
InChIKeyLBYPWLZKIOUADS-ZIAGYGMSSA-N
MW345.36 g/mol
LogP4.66
Rot. Bonds2

About tert-butyl (2R,4R)-2-phenyl-4-(trifluoromethoxy)piperidine-1-carboxylate

tert-butyl (2R,4R)-2-phenyl-4-(trifluoromethoxy)piperidine-1-carboxylate (PubChem CID 135283941) has the molecular formula C17H22F3NO3 and a molecular weight of 345.36 g/mol. Its IUPAC name is tert-butyl (2R,4R)-2-phenyl-4-(trifluoromethoxy)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-2-phenyl-4-(trifluoromethoxy)piperidine-1-carboxylate
PubChem CID135283941
Molecular FormulaC17H22F3NO3
Molecular Weight345.36 g/mol
Exact Mass345.16
IUPAC Nametert-butyl (2R,4R)-2-phenyl-4-(trifluoromethoxy)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](OC(F)(F)F)C[C@@H]1c1ccccc1
InChIInChI=1S/C17H22F3NO3/c1-16(2,3)24-15(22)21-10-9-13(23-17(18,19)20)11-14(21)12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3/t13-,14-/m1/s1
InChIKeyLBYPWLZKIOUADS-ZIAGYGMSSA-N
XLogP4.66
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-2-phenyl-4-(trifluoromethoxy)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-2-phenyl-4-(trifluoromethoxy)piperidine-1-carboxylate (CID 135283941) is tert-butyl (2R,4R)-2-phenyl-4-(trifluoromethoxy)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-2-phenyl-4-(trifluoromethoxy)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-2-phenyl-4-(trifluoromethoxy)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](OC(F)(F)F)C[C@@H]1c1ccccc1.
What is the InChIKey of tert-butyl (2R,4R)-2-phenyl-4-(trifluoromethoxy)piperidine-1-carboxylate?
The InChIKey is LBYPWLZKIOUADS-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H22F3NO3/c1-16(2,3)24-15(22)21-10-9-13(23-17(18,19)20)11-14(21)12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3/t13-,14-/m1/s1.
What are the key properties of tert-butyl (2R,4R)-2-phenyl-4-(trifluoromethoxy)piperidine-1-carboxylate?
tert-butyl (2R,4R)-2-phenyl-4-(trifluoromethoxy)piperidine-1-carboxylate has a molecular weight of 345.36 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-2-phenyl-4-(trifluoromethoxy)piperidine-1-carboxylate is sourced from PubChem (CID 135283941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).