tert-butyl 3-(4-bromobenzoyl)-2-oxopiperidine-1-carboxylate

C17H20BrNO4 — CID 90458862

IUPACtert-butyl 3-(4-bromobenzoyl)-2-oxopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C(=O)c2ccc(Br)cc2)C1=O
InChIInChI=1S/C17H20BrNO4/c1-17(2,3)23-16(22)19-10-4-5-13(15(19)21)14(20)11-6-8-12(18)9-7-11/h6-9,13H,4-5,10H2,1-3H3
InChIKeyJJWICFZVWOVUCL-UHFFFAOYSA-N
MW382.25 g/mol
LogP3.81
Rot. Bonds2

About tert-butyl 3-(4-bromobenzoyl)-2-oxopiperidine-1-carboxylate

tert-butyl 3-(4-bromobenzoyl)-2-oxopiperidine-1-carboxylate (PubChem CID 90458862) has the molecular formula C17H20BrNO4 and a molecular weight of 382.25 g/mol. Its IUPAC name is tert-butyl 3-(4-bromobenzoyl)-2-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-bromobenzoyl)-2-oxopiperidine-1-carboxylate
PubChem CID90458862
Molecular FormulaC17H20BrNO4
Molecular Weight382.25 g/mol
Exact Mass381.06
IUPAC Nametert-butyl 3-(4-bromobenzoyl)-2-oxopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C(=O)c2ccc(Br)cc2)C1=O
InChIInChI=1S/C17H20BrNO4/c1-17(2,3)23-16(22)19-10-4-5-13(15(19)21)14(20)11-6-8-12(18)9-7-11/h6-9,13H,4-5,10H2,1-3H3
InChIKeyJJWICFZVWOVUCL-UHFFFAOYSA-N
XLogP3.81
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.25
LogP ≤ 53.81
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 3-(4-bromobenzoyl)-2-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-bromobenzoyl)-2-oxopiperidine-1-carboxylate (CID 90458862) is tert-butyl 3-(4-bromobenzoyl)-2-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-bromobenzoyl)-2-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-bromobenzoyl)-2-oxopiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(C(=O)c2ccc(Br)cc2)C1=O.
What is the InChIKey of tert-butyl 3-(4-bromobenzoyl)-2-oxopiperidine-1-carboxylate?
The InChIKey is JJWICFZVWOVUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO4/c1-17(2,3)23-16(22)19-10-4-5-13(15(19)21)14(20)11-6-8-12(18)9-7-11/h6-9,13H,4-5,10H2,1-3H3.
What are the key properties of tert-butyl 3-(4-bromobenzoyl)-2-oxopiperidine-1-carboxylate?
tert-butyl 3-(4-bromobenzoyl)-2-oxopiperidine-1-carboxylate has a molecular weight of 382.25 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-bromobenzoyl)-2-oxopiperidine-1-carboxylate is sourced from PubChem (CID 90458862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).