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

C20H20FNO3 — CID 11739348

IUPACmethyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-2-oxopiperidine-3-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)CC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C20H20FNO3/c1-25-20(24)18-17(15-7-9-16(21)10-8-15)11-12-22(19(18)23)13-14-5-3-2-4-6-14/h2-10,17-18H,11-13H2,1H3/t17-,18-/m0/s1
InChIKeyIMFWXVUSOIVDEG-ROUUACIJSA-N
MW341.38 g/mol
LogP3.13
Rot. Bonds4

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

methyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-2-oxopiperidine-3-carboxylate (PubChem CID 11739348) has the molecular formula C20H20FNO3 and a molecular weight of 341.38 g/mol. Its IUPAC name is methyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-2-oxopiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-2-oxopiperidine-3-carboxylate
PubChem CID11739348
Molecular FormulaC20H20FNO3
Molecular Weight341.38 g/mol
Exact Mass341.14
IUPAC Namemethyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-2-oxopiperidine-3-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)CC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C20H20FNO3/c1-25-20(24)18-17(15-7-9-16(21)10-8-15)11-12-22(19(18)23)13-14-5-3-2-4-6-14/h2-10,17-18H,11-13H2,1H3/t17-,18-/m0/s1
InChIKeyIMFWXVUSOIVDEG-ROUUACIJSA-N
XLogP3.13
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-2-oxopiperidine-3-carboxylate?
The IUPAC name of methyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-2-oxopiperidine-3-carboxylate (CID 11739348) is methyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-2-oxopiperidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-2-oxopiperidine-3-carboxylate?
The canonical SMILES for methyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-2-oxopiperidine-3-carboxylate is COC(=O)[C@@H]1C(=O)N(Cc2ccccc2)CC[C@H]1c1ccc(F)cc1.
What is the InChIKey of methyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-2-oxopiperidine-3-carboxylate?
The InChIKey is IMFWXVUSOIVDEG-ROUUACIJSA-N. The full InChI is InChI=1S/C20H20FNO3/c1-25-20(24)18-17(15-7-9-16(21)10-8-15)11-12-22(19(18)23)13-14-5-3-2-4-6-14/h2-10,17-18H,11-13H2,1H3/t17-,18-/m0/s1.
What are the key properties of methyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-2-oxopiperidine-3-carboxylate?
methyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-2-oxopiperidine-3-carboxylate has a molecular weight of 341.38 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-2-oxopiperidine-3-carboxylate is sourced from PubChem (CID 11739348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).