(3R)-1-benzyl-3-(4-tert-butylphenoxy)piperidine

C22H29NO — CID 59734571

IUPAC(3R)-1-benzyl-3-(4-tert-butylphenoxy)piperidine
SMILESCC(C)(C)c1ccc(O[C@@H]2CCCN(Cc3ccccc3)C2)cc1
InChIInChI=1S/C22H29NO/c1-22(2,3)19-11-13-20(14-12-19)24-21-10-7-15-23(17-21)16-18-8-5-4-6-9-18/h4-6,8-9,11-14,21H,7,10,15-17H2,1-3H3/t21-/m1/s1
InChIKeyUNPCPWLFDSSWKV-OAQYLSRUSA-N
MW323.48 g/mol
LogP5.03
Rot. Bonds4

About (3R)-1-benzyl-3-(4-tert-butylphenoxy)piperidine

(3R)-1-benzyl-3-(4-tert-butylphenoxy)piperidine (PubChem CID 59734571) has the molecular formula C22H29NO and a molecular weight of 323.48 g/mol. Its IUPAC name is (3R)-1-benzyl-3-(4-tert-butylphenoxy)piperidine.

Molecular Properties

Compound Name(3R)-1-benzyl-3-(4-tert-butylphenoxy)piperidine
PubChem CID59734571
Molecular FormulaC22H29NO
Molecular Weight323.48 g/mol
Exact Mass323.22
IUPAC Name(3R)-1-benzyl-3-(4-tert-butylphenoxy)piperidine
SMILESCC(C)(C)c1ccc(O[C@@H]2CCCN(Cc3ccccc3)C2)cc1
InChIInChI=1S/C22H29NO/c1-22(2,3)19-11-13-20(14-12-19)24-21-10-7-15-23(17-21)16-18-8-5-4-6-9-18/h4-6,8-9,11-14,21H,7,10,15-17H2,1-3H3/t21-/m1/s1
InChIKeyUNPCPWLFDSSWKV-OAQYLSRUSA-N
XLogP5.03
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.48
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-benzyl-3-(4-tert-butylphenoxy)piperidine?
The IUPAC name of (3R)-1-benzyl-3-(4-tert-butylphenoxy)piperidine (CID 59734571) is (3R)-1-benzyl-3-(4-tert-butylphenoxy)piperidine.
What is the SMILES notation for (3R)-1-benzyl-3-(4-tert-butylphenoxy)piperidine?
The canonical SMILES for (3R)-1-benzyl-3-(4-tert-butylphenoxy)piperidine is CC(C)(C)c1ccc(O[C@@H]2CCCN(Cc3ccccc3)C2)cc1.
What is the InChIKey of (3R)-1-benzyl-3-(4-tert-butylphenoxy)piperidine?
The InChIKey is UNPCPWLFDSSWKV-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H29NO/c1-22(2,3)19-11-13-20(14-12-19)24-21-10-7-15-23(17-21)16-18-8-5-4-6-9-18/h4-6,8-9,11-14,21H,7,10,15-17H2,1-3H3/t21-/m1/s1.
What are the key properties of (3R)-1-benzyl-3-(4-tert-butylphenoxy)piperidine?
(3R)-1-benzyl-3-(4-tert-butylphenoxy)piperidine has a molecular weight of 323.48 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-benzyl-3-(4-tert-butylphenoxy)piperidine is sourced from PubChem (CID 59734571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).