methyl (3S)-4-(4-fluorophenyl)-2-oxo-1-(1-phenylethyl)piperidine-3-carboxylate

C21H22FNO3 — CID 134916496

IUPACmethyl (3S)-4-(4-fluorophenyl)-2-oxo-1-(1-phenylethyl)piperidine-3-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)N(C(C)c2ccccc2)CCC1c1ccc(F)cc1
InChIInChI=1S/C21H22FNO3/c1-14(15-6-4-3-5-7-15)23-13-12-18(16-8-10-17(22)11-9-16)19(20(23)24)21(25)26-2/h3-11,14,18-19H,12-13H2,1-2H3/t14?,18?,19-/m0/s1
InChIKeyWBOCTDPTEFVHHQ-FPCQFERPSA-N
MW355.41 g/mol
LogP3.69
Rot. Bonds4

About methyl (3S)-4-(4-fluorophenyl)-2-oxo-1-(1-phenylethyl)piperidine-3-carboxylate

methyl (3S)-4-(4-fluorophenyl)-2-oxo-1-(1-phenylethyl)piperidine-3-carboxylate (PubChem CID 134916496) has the molecular formula C21H22FNO3 and a molecular weight of 355.41 g/mol. Its IUPAC name is methyl (3S)-4-(4-fluorophenyl)-2-oxo-1-(1-phenylethyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-4-(4-fluorophenyl)-2-oxo-1-(1-phenylethyl)piperidine-3-carboxylate
PubChem CID134916496
Molecular FormulaC21H22FNO3
Molecular Weight355.41 g/mol
Exact Mass355.16
IUPAC Namemethyl (3S)-4-(4-fluorophenyl)-2-oxo-1-(1-phenylethyl)piperidine-3-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)N(C(C)c2ccccc2)CCC1c1ccc(F)cc1
InChIInChI=1S/C21H22FNO3/c1-14(15-6-4-3-5-7-15)23-13-12-18(16-8-10-17(22)11-9-16)19(20(23)24)21(25)26-2/h3-11,14,18-19H,12-13H2,1-2H3/t14?,18?,19-/m0/s1
InChIKeyWBOCTDPTEFVHHQ-FPCQFERPSA-N
XLogP3.69
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (3S)-4-(4-fluorophenyl)-2-oxo-1-(1-phenylethyl)piperidine-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 methyl (3S)-4-(4-fluorophenyl)-2-oxo-1-(1-phenylethyl)piperidine-3-carboxylate?
The IUPAC name of methyl (3S)-4-(4-fluorophenyl)-2-oxo-1-(1-phenylethyl)piperidine-3-carboxylate (CID 134916496) is methyl (3S)-4-(4-fluorophenyl)-2-oxo-1-(1-phenylethyl)piperidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-4-(4-fluorophenyl)-2-oxo-1-(1-phenylethyl)piperidine-3-carboxylate?
The canonical SMILES for methyl (3S)-4-(4-fluorophenyl)-2-oxo-1-(1-phenylethyl)piperidine-3-carboxylate is COC(=O)[C@@H]1C(=O)N(C(C)c2ccccc2)CCC1c1ccc(F)cc1.
What is the InChIKey of methyl (3S)-4-(4-fluorophenyl)-2-oxo-1-(1-phenylethyl)piperidine-3-carboxylate?
The InChIKey is WBOCTDPTEFVHHQ-FPCQFERPSA-N. The full InChI is InChI=1S/C21H22FNO3/c1-14(15-6-4-3-5-7-15)23-13-12-18(16-8-10-17(22)11-9-16)19(20(23)24)21(25)26-2/h3-11,14,18-19H,12-13H2,1-2H3/t14?,18?,19-/m0/s1.
What are the key properties of methyl (3S)-4-(4-fluorophenyl)-2-oxo-1-(1-phenylethyl)piperidine-3-carboxylate?
methyl (3S)-4-(4-fluorophenyl)-2-oxo-1-(1-phenylethyl)piperidine-3-carboxylate has a molecular weight of 355.41 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4-(4-fluorophenyl)-2-oxo-1-(1-phenylethyl)piperidine-3-carboxylate is sourced from PubChem (CID 134916496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).