propan-2-yl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate

C22H22FNO4 — CID 132549702

IUPACpropan-2-yl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate
SMILESCC(C)OC(=O)[C@@H]1C(=O)N(Cc2ccccc2)C(=O)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C22H22FNO4/c1-14(2)28-22(27)20-18(16-8-10-17(23)11-9-16)12-19(25)24(21(20)26)13-15-6-4-3-5-7-15/h3-11,14,18,20H,12-13H2,1-2H3/t18-,20-/m0/s1
InChIKeyFNVOSBJQXAFSHC-ICSRJNTNSA-N
MW383.42 g/mol
LogP3.44
Rot. Bonds5

About propan-2-yl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate

propan-2-yl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate (PubChem CID 132549702) has the molecular formula C22H22FNO4 and a molecular weight of 383.42 g/mol. Its IUPAC name is propan-2-yl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate
PubChem CID132549702
Molecular FormulaC22H22FNO4
Molecular Weight383.42 g/mol
Exact Mass383.15
IUPAC Namepropan-2-yl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate
SMILESCC(C)OC(=O)[C@@H]1C(=O)N(Cc2ccccc2)C(=O)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C22H22FNO4/c1-14(2)28-22(27)20-18(16-8-10-17(23)11-9-16)12-19(25)24(21(20)26)13-15-6-4-3-5-7-15/h3-11,14,18,20H,12-13H2,1-2H3/t18-,20-/m0/s1
InChIKeyFNVOSBJQXAFSHC-ICSRJNTNSA-N
XLogP3.44
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate?
The IUPAC name of propan-2-yl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate (CID 132549702) is propan-2-yl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate.
What is the SMILES notation for propan-2-yl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate?
The canonical SMILES for propan-2-yl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate is CC(C)OC(=O)[C@@H]1C(=O)N(Cc2ccccc2)C(=O)C[C@H]1c1ccc(F)cc1.
What is the InChIKey of propan-2-yl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate?
The InChIKey is FNVOSBJQXAFSHC-ICSRJNTNSA-N. The full InChI is InChI=1S/C22H22FNO4/c1-14(2)28-22(27)20-18(16-8-10-17(23)11-9-16)12-19(25)24(21(20)26)13-15-6-4-3-5-7-15/h3-11,14,18,20H,12-13H2,1-2H3/t18-,20-/m0/s1.
What are the key properties of propan-2-yl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate?
propan-2-yl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate has a molecular weight of 383.42 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate is sourced from PubChem (CID 132549702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).