ethyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-6-hydroxy-2-oxopiperidine-3-carboxylate

C21H22FNO4 — CID 134945133

IUPACethyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-6-hydroxy-2-oxopiperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)C(O)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C21H22FNO4/c1-2-27-21(26)19-17(15-8-10-16(22)11-9-15)12-18(24)23(20(19)25)13-14-6-4-3-5-7-14/h3-11,17-19,24H,2,12-13H2,1H3/t17-,18?,19-/m0/s1
InChIKeyAOHOXNGEGUTFRU-JVUMBYKBSA-N
MW371.41 g/mol
LogP2.84
Rot. Bonds5

About ethyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-6-hydroxy-2-oxopiperidine-3-carboxylate

ethyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-6-hydroxy-2-oxopiperidine-3-carboxylate (PubChem CID 134945133) has the molecular formula C21H22FNO4 and a molecular weight of 371.41 g/mol. Its IUPAC name is ethyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-6-hydroxy-2-oxopiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-6-hydroxy-2-oxopiperidine-3-carboxylate
PubChem CID134945133
Molecular FormulaC21H22FNO4
Molecular Weight371.41 g/mol
Exact Mass371.15
IUPAC Nameethyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-6-hydroxy-2-oxopiperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)C(O)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C21H22FNO4/c1-2-27-21(26)19-17(15-8-10-16(22)11-9-15)12-18(24)23(20(19)25)13-14-6-4-3-5-7-14/h3-11,17-19,24H,2,12-13H2,1H3/t17-,18?,19-/m0/s1
InChIKeyAOHOXNGEGUTFRU-JVUMBYKBSA-N
XLogP2.84
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 52.84
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)-1-benzyl-4-(4-fluorophenyl)-6-hydroxy-2-oxopiperidine-3-carboxylate?
The IUPAC name of ethyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-6-hydroxy-2-oxopiperidine-3-carboxylate (CID 134945133) is ethyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-6-hydroxy-2-oxopiperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-6-hydroxy-2-oxopiperidine-3-carboxylate?
The canonical SMILES for ethyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-6-hydroxy-2-oxopiperidine-3-carboxylate is CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)C(O)C[C@H]1c1ccc(F)cc1.
What is the InChIKey of ethyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-6-hydroxy-2-oxopiperidine-3-carboxylate?
The InChIKey is AOHOXNGEGUTFRU-JVUMBYKBSA-N. The full InChI is InChI=1S/C21H22FNO4/c1-2-27-21(26)19-17(15-8-10-16(22)11-9-15)12-18(24)23(20(19)25)13-14-6-4-3-5-7-14/h3-11,17-19,24H,2,12-13H2,1H3/t17-,18?,19-/m0/s1.
What are the key properties of ethyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-6-hydroxy-2-oxopiperidine-3-carboxylate?
ethyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-6-hydroxy-2-oxopiperidine-3-carboxylate has a molecular weight of 371.41 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-6-hydroxy-2-oxopiperidine-3-carboxylate is sourced from PubChem (CID 134945133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).