ethyl (3S,4R,5S)-1-benzyl-4-(4-methylphenyl)-2-oxo-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidine-3-carboxylate

C31H42N2O4 — CID 127052317

IUPACethyl (3S,4R,5S)-1-benzyl-4-(4-methylphenyl)-2-oxo-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)C[C@@H](ON2C(C)(C)CCCC2(C)C)[C@H]1c1ccc(C)cc1
InChIInChI=1S/C31H42N2O4/c1-7-36-29(35)27-26(24-16-14-22(2)15-17-24)25(37-33-30(3,4)18-11-19-31(33,5)6)21-32(28(27)34)20-23-12-9-8-10-13-23/h8-10,12-17,25-27H,7,11,18-21H2,1-6H3/t25-,26-,27+/m1/s1
InChIKeyIUILTEARGSAPIC-PFBJBMPXSA-N
MW506.69 g/mol
LogP5.64
Rot. Bonds7

About ethyl (3S,4R,5S)-1-benzyl-4-(4-methylphenyl)-2-oxo-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidine-3-carboxylate

ethyl (3S,4R,5S)-1-benzyl-4-(4-methylphenyl)-2-oxo-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidine-3-carboxylate (PubChem CID 127052317) has the molecular formula C31H42N2O4 and a molecular weight of 506.69 g/mol. Its IUPAC name is ethyl (3S,4R,5S)-1-benzyl-4-(4-methylphenyl)-2-oxo-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R,5S)-1-benzyl-4-(4-methylphenyl)-2-oxo-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidine-3-carboxylate
PubChem CID127052317
Molecular FormulaC31H42N2O4
Molecular Weight506.69 g/mol
Exact Mass506.31
IUPAC Nameethyl (3S,4R,5S)-1-benzyl-4-(4-methylphenyl)-2-oxo-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)C[C@@H](ON2C(C)(C)CCCC2(C)C)[C@H]1c1ccc(C)cc1
InChIInChI=1S/C31H42N2O4/c1-7-36-29(35)27-26(24-16-14-22(2)15-17-24)25(37-33-30(3,4)18-11-19-31(33,5)6)21-32(28(27)34)20-23-12-9-8-10-13-23/h8-10,12-17,25-27H,7,11,18-21H2,1-6H3/t25-,26-,27+/m1/s1
InChIKeyIUILTEARGSAPIC-PFBJBMPXSA-N
XLogP5.64
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.69
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl (3S,4R,5S)-1-benzyl-4-(4-methylphenyl)-2-oxo-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidine-3-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 ethyl (3S,4R,5S)-1-benzyl-4-(4-methylphenyl)-2-oxo-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidine-3-carboxylate?
The IUPAC name of ethyl (3S,4R,5S)-1-benzyl-4-(4-methylphenyl)-2-oxo-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidine-3-carboxylate (CID 127052317) is ethyl (3S,4R,5S)-1-benzyl-4-(4-methylphenyl)-2-oxo-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S,4R,5S)-1-benzyl-4-(4-methylphenyl)-2-oxo-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidine-3-carboxylate?
The canonical SMILES for ethyl (3S,4R,5S)-1-benzyl-4-(4-methylphenyl)-2-oxo-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidine-3-carboxylate is CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)C[C@@H](ON2C(C)(C)CCCC2(C)C)[C@H]1c1ccc(C)cc1.
What is the InChIKey of ethyl (3S,4R,5S)-1-benzyl-4-(4-methylphenyl)-2-oxo-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidine-3-carboxylate?
The InChIKey is IUILTEARGSAPIC-PFBJBMPXSA-N. The full InChI is InChI=1S/C31H42N2O4/c1-7-36-29(35)27-26(24-16-14-22(2)15-17-24)25(37-33-30(3,4)18-11-19-31(33,5)6)21-32(28(27)34)20-23-12-9-8-10-13-23/h8-10,12-17,25-27H,7,11,18-21H2,1-6H3/t25-,26-,27+/m1/s1.
What are the key properties of ethyl (3S,4R,5S)-1-benzyl-4-(4-methylphenyl)-2-oxo-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidine-3-carboxylate?
ethyl (3S,4R,5S)-1-benzyl-4-(4-methylphenyl)-2-oxo-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidine-3-carboxylate has a molecular weight of 506.69 g/mol, XLogP of 5.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R,5S)-1-benzyl-4-(4-methylphenyl)-2-oxo-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidine-3-carboxylate is sourced from PubChem (CID 127052317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).