ethyl (3S,4R,5S)-1-benzyl-4-(4-fluorophenyl)-5-hydroxy-2-oxopiperidine-3-carboxylate

C21H22FNO4 — CID 127052316

IUPACethyl (3S,4R,5S)-1-benzyl-4-(4-fluorophenyl)-5-hydroxy-2-oxopiperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]([C@@H](CN(C1=O)CC2=CC=CC=C2)O)C3=CC=C(C=C3)F
InChIInChI=1S/C21H22FNO4/c1-2-27-21(26)19-18(15-8-10-16(22)11-9-15)17(24)13-23(20(19)25)12-14-6-4-3-5-7-14/h3-11,17-19,24H,2,12-13H2,1H3/t17-,18-,19+/m1/s1
InChIKeySPIQTWYJGYNQCU-QRVBRYPASA-N
MW371.40 g/mol
LogP2.60
Rot. Bonds6

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

ethyl (3S,4R,5S)-1-benzyl-4-(4-fluorophenyl)-5-hydroxy-2-oxopiperidine-3-carboxylate (PubChem CID 127052316) has the molecular formula C21H22FNO4 and a molecular weight of 371.40 g/mol. Its IUPAC name is ethyl (3S,4R,5S)-1-benzyl-4-(4-fluorophenyl)-5-hydroxy-2-oxopiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R,5S)-1-benzyl-4-(4-fluorophenyl)-5-hydroxy-2-oxopiperidine-3-carboxylate
PubChem CID127052316
Molecular FormulaC21H22FNO4
Molecular Weight371.40 g/mol
Exact Mass371.15
IUPAC Nameethyl (3S,4R,5S)-1-benzyl-4-(4-fluorophenyl)-5-hydroxy-2-oxopiperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]([C@@H](CN(C1=O)CC2=CC=CC=C2)O)C3=CC=C(C=C3)F
InChIInChI=1S/C21H22FNO4/c1-2-27-21(26)19-18(15-8-10-16(22)11-9-15)17(24)13-23(20(19)25)12-14-6-4-3-5-7-14/h3-11,17-19,24H,2,12-13H2,1H3/t17-,18-,19+/m1/s1
InChIKeySPIQTWYJGYNQCU-QRVBRYPASA-N
XLogP2.60
TPSA66.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity514

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3S,4R,5S)-1-benzyl-2-oxo-4-phenyl-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidine-3-carboxylate
CID 127048541
ethyl (3S,4R,5S)-1-benzyl-5-hydroxy-4-(4-methylphenyl)-2-oxopiperidine-3-carboxylate
CID 127050789
ethyl (3S,4R)-1-benzyl-2-oxo-4-phenylpiperidine-3-carboxylate
CID 127051061
ethyl (3S,4R,5S)-1-benzyl-5-hydroxy-2-oxo-4-phenylpiperidine-3-carboxylate
CID 127052312
ethyl (3S,4R,5S)-1-benzyl-4-(4-fluorophenyl)-2-oxo-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidine-3-carboxylate
CID 127052313
ethyl (3S,4R,5S)-1-benzyl-4-(4-methylphenyl)-2-oxo-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidine-3-carboxylate
CID 127052317
ethyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate
CID 132549701
methyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-2-oxopiperidine-3-carboxylate
CID 11739348
tert-butyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate
CID 132549703
methyl (3S)-4-(4-fluorophenyl)-2-oxo-1-(1-phenylethyl)piperidine-3-carboxylate
CID 134916496
ethyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-6-hydroxy-2-oxopiperidine-3-carboxylate
CID 134945133
Methyl 1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate
CID 9820009

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R,5S)-1-benzyl-4-(4-fluorophenyl)-5-hydroxy-2-oxopiperidine-3-carboxylate?
The IUPAC name of ethyl (3S,4R,5S)-1-benzyl-4-(4-fluorophenyl)-5-hydroxy-2-oxopiperidine-3-carboxylate (CID 127052316) is ethyl (3S,4R,5S)-1-benzyl-4-(4-fluorophenyl)-5-hydroxy-2-oxopiperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S,4R,5S)-1-benzyl-4-(4-fluorophenyl)-5-hydroxy-2-oxopiperidine-3-carboxylate?
The canonical SMILES for ethyl (3S,4R,5S)-1-benzyl-4-(4-fluorophenyl)-5-hydroxy-2-oxopiperidine-3-carboxylate is CCOC(=O)[C@H]1[C@@H]([C@@H](CN(C1=O)CC2=CC=CC=C2)O)C3=CC=C(C=C3)F.
What is the InChIKey of ethyl (3S,4R,5S)-1-benzyl-4-(4-fluorophenyl)-5-hydroxy-2-oxopiperidine-3-carboxylate?
The InChIKey is SPIQTWYJGYNQCU-QRVBRYPASA-N. The full InChI is InChI=1S/C21H22FNO4/c1-2-27-21(26)19-18(15-8-10-16(22)11-9-15)17(24)13-23(20(19)25)12-14-6-4-3-5-7-14/h3-11,17-19,24H,2,12-13H2,1H3/t17-,18-,19+/m1/s1.
What are the key properties of ethyl (3S,4R,5S)-1-benzyl-4-(4-fluorophenyl)-5-hydroxy-2-oxopiperidine-3-carboxylate?
ethyl (3S,4R,5S)-1-benzyl-4-(4-fluorophenyl)-5-hydroxy-2-oxopiperidine-3-carboxylate has a molecular weight of 371.40 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 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-fluorophenyl)-5-hydroxy-2-oxopiperidine-3-carboxylate is sourced from PubChem (CID 127052316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).