ethyl (3S,4R,5S)-1-benzyl-5-hydroxy-2-oxo-4-phenylpiperidine-3-carboxylate

C21H23NO4 — CID 127052312

IUPACethyl (3S,4R,5S)-1-benzyl-5-hydroxy-2-oxo-4-phenylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)C[C@@H](O)[C@H]1c1ccccc1
InChIInChI=1S/C21H23NO4/c1-2-26-21(25)19-18(16-11-7-4-8-12-16)17(23)14-22(20(19)24)13-15-9-5-3-6-10-15/h3-12,17-19,23H,2,13-14H2,1H3/t17-,18-,19+/m1/s1
InChIKeyPOYAJDDYGXABIN-QRVBRYPASA-N
MW353.42 g/mol
LogP2.35
Rot. Bonds5

About ethyl (3S,4R,5S)-1-benzyl-5-hydroxy-2-oxo-4-phenylpiperidine-3-carboxylate

ethyl (3S,4R,5S)-1-benzyl-5-hydroxy-2-oxo-4-phenylpiperidine-3-carboxylate (PubChem CID 127052312) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is ethyl (3S,4R,5S)-1-benzyl-5-hydroxy-2-oxo-4-phenylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R,5S)-1-benzyl-5-hydroxy-2-oxo-4-phenylpiperidine-3-carboxylate
PubChem CID127052312
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Nameethyl (3S,4R,5S)-1-benzyl-5-hydroxy-2-oxo-4-phenylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)C[C@@H](O)[C@H]1c1ccccc1
InChIInChI=1S/C21H23NO4/c1-2-26-21(25)19-18(16-11-7-4-8-12-16)17(23)14-22(20(19)24)13-15-9-5-3-6-10-15/h3-12,17-19,23H,2,13-14H2,1H3/t17-,18-,19+/m1/s1
InChIKeyPOYAJDDYGXABIN-QRVBRYPASA-N
XLogP2.35
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-5-hydroxy-2-oxo-4-phenylpiperidine-3-carboxylate?
The IUPAC name of ethyl (3S,4R,5S)-1-benzyl-5-hydroxy-2-oxo-4-phenylpiperidine-3-carboxylate (CID 127052312) is ethyl (3S,4R,5S)-1-benzyl-5-hydroxy-2-oxo-4-phenylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S,4R,5S)-1-benzyl-5-hydroxy-2-oxo-4-phenylpiperidine-3-carboxylate?
The canonical SMILES for ethyl (3S,4R,5S)-1-benzyl-5-hydroxy-2-oxo-4-phenylpiperidine-3-carboxylate is CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)C[C@@H](O)[C@H]1c1ccccc1.
What is the InChIKey of ethyl (3S,4R,5S)-1-benzyl-5-hydroxy-2-oxo-4-phenylpiperidine-3-carboxylate?
The InChIKey is POYAJDDYGXABIN-QRVBRYPASA-N. The full InChI is InChI=1S/C21H23NO4/c1-2-26-21(25)19-18(16-11-7-4-8-12-16)17(23)14-22(20(19)24)13-15-9-5-3-6-10-15/h3-12,17-19,23H,2,13-14H2,1H3/t17-,18-,19+/m1/s1.
What are the key properties of ethyl (3S,4R,5S)-1-benzyl-5-hydroxy-2-oxo-4-phenylpiperidine-3-carboxylate?
ethyl (3S,4R,5S)-1-benzyl-5-hydroxy-2-oxo-4-phenylpiperidine-3-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R,5S)-1-benzyl-5-hydroxy-2-oxo-4-phenylpiperidine-3-carboxylate is sourced from PubChem (CID 127052312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).