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

C26H24FNO3 — CID 11509939

IUPACbenzyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-2-oxopiperidine-3-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1C(=O)N(Cc2ccccc2)CC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C26H24FNO3/c27-22-13-11-21(12-14-22)23-15-16-28(17-19-7-3-1-4-8-19)25(29)24(23)26(30)31-18-20-9-5-2-6-10-20/h1-14,23-24H,15-18H2/t23-,24-/m0/s1
InChIKeyWROMYXGPWKGVPT-ZEQRLZLVSA-N
MW417.48 g/mol
LogP4.70
Rot. Bonds6

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

benzyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-2-oxopiperidine-3-carboxylate (PubChem CID 11509939) has the molecular formula C26H24FNO3 and a molecular weight of 417.48 g/mol. Its IUPAC name is benzyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-2-oxopiperidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-2-oxopiperidine-3-carboxylate
PubChem CID11509939
Molecular FormulaC26H24FNO3
Molecular Weight417.48 g/mol
Exact Mass417.17
IUPAC Namebenzyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-2-oxopiperidine-3-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1C(=O)N(Cc2ccccc2)CC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C26H24FNO3/c27-22-13-11-21(12-14-22)23-15-16-28(17-19-7-3-1-4-8-19)25(29)24(23)26(30)31-18-20-9-5-2-6-10-20/h1-14,23-24H,15-18H2/t23-,24-/m0/s1
InChIKeyWROMYXGPWKGVPT-ZEQRLZLVSA-N
XLogP4.70
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-2-oxopiperidine-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 benzyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-2-oxopiperidine-3-carboxylate?
The IUPAC name of benzyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-2-oxopiperidine-3-carboxylate (CID 11509939) is benzyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-2-oxopiperidine-3-carboxylate.
What is the SMILES notation for benzyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-2-oxopiperidine-3-carboxylate?
The canonical SMILES for benzyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-2-oxopiperidine-3-carboxylate is O=C(OCc1ccccc1)[C@@H]1C(=O)N(Cc2ccccc2)CC[C@H]1c1ccc(F)cc1.
What is the InChIKey of benzyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-2-oxopiperidine-3-carboxylate?
The InChIKey is WROMYXGPWKGVPT-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H24FNO3/c27-22-13-11-21(12-14-22)23-15-16-28(17-19-7-3-1-4-8-19)25(29)24(23)26(30)31-18-20-9-5-2-6-10-20/h1-14,23-24H,15-18H2/t23-,24-/m0/s1.
What are the key properties of benzyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-2-oxopiperidine-3-carboxylate?
benzyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-2-oxopiperidine-3-carboxylate has a molecular weight of 417.48 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-2-oxopiperidine-3-carboxylate is sourced from PubChem (CID 11509939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).