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

C30H40N2O4 — CID 127048541

IUPACethyl (3S,4R,5S)-1-benzyl-2-oxo-4-phenyl-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]1c1ccccc1
InChIInChI=1S/C30H40N2O4/c1-6-35-28(34)26-25(23-16-11-8-12-17-23)24(36-32-29(2,3)18-13-19-30(32,4)5)21-31(27(26)33)20-22-14-9-7-10-15-22/h7-12,14-17,24-26H,6,13,18-21H2,1-5H3/t24-,25-,26+/m1/s1
InChIKeyNQUXAKLFZOADGB-CYXNTTPDSA-N
MW492.66 g/mol
LogP5.34
Rot. Bonds7

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

ethyl (3S,4R,5S)-1-benzyl-2-oxo-4-phenyl-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidine-3-carboxylate (PubChem CID 127048541) has the molecular formula C30H40N2O4 and a molecular weight of 492.66 g/mol. Its IUPAC name is ethyl (3S,4R,5S)-1-benzyl-2-oxo-4-phenyl-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R,5S)-1-benzyl-2-oxo-4-phenyl-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidine-3-carboxylate
PubChem CID127048541
Molecular FormulaC30H40N2O4
Molecular Weight492.66 g/mol
Exact Mass492.30
IUPAC Nameethyl (3S,4R,5S)-1-benzyl-2-oxo-4-phenyl-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]1c1ccccc1
InChIInChI=1S/C30H40N2O4/c1-6-35-28(34)26-25(23-16-11-8-12-17-23)24(36-32-29(2,3)18-13-19-30(32,4)5)21-31(27(26)33)20-22-14-9-7-10-15-22/h7-12,14-17,24-26H,6,13,18-21H2,1-5H3/t24-,25-,26+/m1/s1
InChIKeyNQUXAKLFZOADGB-CYXNTTPDSA-N
XLogP5.34
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.66
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R,5S)-1-benzyl-2-oxo-4-phenyl-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidine-3-carboxylate?
The IUPAC name of ethyl (3S,4R,5S)-1-benzyl-2-oxo-4-phenyl-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidine-3-carboxylate (CID 127048541) is ethyl (3S,4R,5S)-1-benzyl-2-oxo-4-phenyl-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S,4R,5S)-1-benzyl-2-oxo-4-phenyl-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidine-3-carboxylate?
The canonical SMILES for ethyl (3S,4R,5S)-1-benzyl-2-oxo-4-phenyl-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]1c1ccccc1.
What is the InChIKey of ethyl (3S,4R,5S)-1-benzyl-2-oxo-4-phenyl-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidine-3-carboxylate?
The InChIKey is NQUXAKLFZOADGB-CYXNTTPDSA-N. The full InChI is InChI=1S/C30H40N2O4/c1-6-35-28(34)26-25(23-16-11-8-12-17-23)24(36-32-29(2,3)18-13-19-30(32,4)5)21-31(27(26)33)20-22-14-9-7-10-15-22/h7-12,14-17,24-26H,6,13,18-21H2,1-5H3/t24-,25-,26+/m1/s1.
What are the key properties of ethyl (3S,4R,5S)-1-benzyl-2-oxo-4-phenyl-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidine-3-carboxylate?
ethyl (3S,4R,5S)-1-benzyl-2-oxo-4-phenyl-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidine-3-carboxylate has a molecular weight of 492.66 g/mol, XLogP of 5.34, 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-2-oxo-4-phenyl-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidine-3-carboxylate is sourced from PubChem (CID 127048541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).