tert-butyl 5-(2,4-difluorobenzoyl)-2-methyl-4-oxopiperidine-1-carboxylate

C18H21F2NO4 — CID 150751813

IUPACtert-butyl 5-(2,4-difluorobenzoyl)-2-methyl-4-oxopiperidine-1-carboxylate
SMILESCC1CC(=O)C(C(=O)c2ccc(F)cc2F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H21F2NO4/c1-10-7-15(22)13(9-21(10)17(24)25-18(2,3)4)16(23)12-6-5-11(19)8-14(12)20/h5-6,8,10,13H,7,9H2,1-4H3
InChIKeyJWAIFCYOHUDKLA-UHFFFAOYSA-N
MW353.37 g/mol
LogP3.36
Rot. Bonds2

About tert-butyl 5-(2,4-difluorobenzoyl)-2-methyl-4-oxopiperidine-1-carboxylate

tert-butyl 5-(2,4-difluorobenzoyl)-2-methyl-4-oxopiperidine-1-carboxylate (PubChem CID 150751813) has the molecular formula C18H21F2NO4 and a molecular weight of 353.37 g/mol. Its IUPAC name is tert-butyl 5-(2,4-difluorobenzoyl)-2-methyl-4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(2,4-difluorobenzoyl)-2-methyl-4-oxopiperidine-1-carboxylate
PubChem CID150751813
Molecular FormulaC18H21F2NO4
Molecular Weight353.37 g/mol
Exact Mass353.14
IUPAC Nametert-butyl 5-(2,4-difluorobenzoyl)-2-methyl-4-oxopiperidine-1-carboxylate
SMILESCC1CC(=O)C(C(=O)c2ccc(F)cc2F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H21F2NO4/c1-10-7-15(22)13(9-21(10)17(24)25-18(2,3)4)16(23)12-6-5-11(19)8-14(12)20/h5-6,8,10,13H,7,9H2,1-4H3
InChIKeyJWAIFCYOHUDKLA-UHFFFAOYSA-N
XLogP3.36
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 53.36
H-Bond Donors ≤ 50
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 tert-butyl 5-(2,4-difluorobenzoyl)-2-methyl-4-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 5-(2,4-difluorobenzoyl)-2-methyl-4-oxopiperidine-1-carboxylate (CID 150751813) is tert-butyl 5-(2,4-difluorobenzoyl)-2-methyl-4-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(2,4-difluorobenzoyl)-2-methyl-4-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 5-(2,4-difluorobenzoyl)-2-methyl-4-oxopiperidine-1-carboxylate is CC1CC(=O)C(C(=O)c2ccc(F)cc2F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-(2,4-difluorobenzoyl)-2-methyl-4-oxopiperidine-1-carboxylate?
The InChIKey is JWAIFCYOHUDKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2NO4/c1-10-7-15(22)13(9-21(10)17(24)25-18(2,3)4)16(23)12-6-5-11(19)8-14(12)20/h5-6,8,10,13H,7,9H2,1-4H3.
What are the key properties of tert-butyl 5-(2,4-difluorobenzoyl)-2-methyl-4-oxopiperidine-1-carboxylate?
tert-butyl 5-(2,4-difluorobenzoyl)-2-methyl-4-oxopiperidine-1-carboxylate has a molecular weight of 353.37 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(2,4-difluorobenzoyl)-2-methyl-4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 150751813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).