[(3S,4R,5S)-1-benzyl-4-phenyl-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidin-3-yl]methyl acetate

C30H42N2O3 — CID 127049534

IUPAC[(3S,4R,5S)-1-benzyl-4-phenyl-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidin-3-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1CN(Cc2ccccc2)C[C@@H](ON2C(C)(C)CCCC2(C)C)[C@H]1c1ccccc1
InChIInChI=1S/C30H42N2O3/c1-23(33)34-22-26-20-31(19-24-13-8-6-9-14-24)21-27(28(26)25-15-10-7-11-16-25)35-32-29(2,3)17-12-18-30(32,4)5/h6-11,13-16,26-28H,12,17-22H2,1-5H3/t26-,27+,28-/m0/s1
InChIKeyFNEPROQSTYUOQM-IARZGTGTSA-N
MW478.68 g/mol
LogP5.81
Rot. Bonds7

About [(3S,4R,5S)-1-benzyl-4-phenyl-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidin-3-yl]methyl acetate

[(3S,4R,5S)-1-benzyl-4-phenyl-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidin-3-yl]methyl acetate (PubChem CID 127049534) has the molecular formula C30H42N2O3 and a molecular weight of 478.68 g/mol. Its IUPAC name is [(3S,4R,5S)-1-benzyl-4-phenyl-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidin-3-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,4R,5S)-1-benzyl-4-phenyl-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidin-3-yl]methyl acetate
PubChem CID127049534
Molecular FormulaC30H42N2O3
Molecular Weight478.68 g/mol
Exact Mass478.32
IUPAC Name[(3S,4R,5S)-1-benzyl-4-phenyl-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidin-3-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1CN(Cc2ccccc2)C[C@@H](ON2C(C)(C)CCCC2(C)C)[C@H]1c1ccccc1
InChIInChI=1S/C30H42N2O3/c1-23(33)34-22-26-20-31(19-24-13-8-6-9-14-24)21-27(28(26)25-15-10-7-11-16-25)35-32-29(2,3)17-12-18-30(32,4)5/h6-11,13-16,26-28H,12,17-22H2,1-5H3/t26-,27+,28-/m0/s1
InChIKeyFNEPROQSTYUOQM-IARZGTGTSA-N
XLogP5.81
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.68
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3S,4R,5S)-1-benzyl-4-phenyl-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidin-3-yl]methyl acetate 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 [(3S,4R,5S)-1-benzyl-4-phenyl-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidin-3-yl]methyl acetate?
The IUPAC name of [(3S,4R,5S)-1-benzyl-4-phenyl-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidin-3-yl]methyl acetate (CID 127049534) is [(3S,4R,5S)-1-benzyl-4-phenyl-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidin-3-yl]methyl acetate.
What is the SMILES notation for [(3S,4R,5S)-1-benzyl-4-phenyl-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidin-3-yl]methyl acetate?
The canonical SMILES for [(3S,4R,5S)-1-benzyl-4-phenyl-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidin-3-yl]methyl acetate is CC(=O)OC[C@@H]1CN(Cc2ccccc2)C[C@@H](ON2C(C)(C)CCCC2(C)C)[C@H]1c1ccccc1.
What is the InChIKey of [(3S,4R,5S)-1-benzyl-4-phenyl-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidin-3-yl]methyl acetate?
The InChIKey is FNEPROQSTYUOQM-IARZGTGTSA-N. The full InChI is InChI=1S/C30H42N2O3/c1-23(33)34-22-26-20-31(19-24-13-8-6-9-14-24)21-27(28(26)25-15-10-7-11-16-25)35-32-29(2,3)17-12-18-30(32,4)5/h6-11,13-16,26-28H,12,17-22H2,1-5H3/t26-,27+,28-/m0/s1.
What are the key properties of [(3S,4R,5S)-1-benzyl-4-phenyl-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidin-3-yl]methyl acetate?
[(3S,4R,5S)-1-benzyl-4-phenyl-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidin-3-yl]methyl acetate has a molecular weight of 478.68 g/mol, XLogP of 5.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5S)-1-benzyl-4-phenyl-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidin-3-yl]methyl acetate is sourced from PubChem (CID 127049534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).