tert-butyl 3-(4-bromobenzoyl)-5-methyl-2-oxopiperidine-1-carboxylate

C18H22BrNO4 — CID 164750824

IUPACtert-butyl 3-(4-bromobenzoyl)-5-methyl-2-oxopiperidine-1-carboxylate
SMILESCC1CC(C(=O)c2ccc(Br)cc2)C(=O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H22BrNO4/c1-11-9-14(15(21)12-5-7-13(19)8-6-12)16(22)20(10-11)17(23)24-18(2,3)4/h5-8,11,14H,9-10H2,1-4H3
InChIKeyFDKQIDVSTQXBOJ-UHFFFAOYSA-N
MW396.28 g/mol
LogP4.05
Rot. Bonds2

About tert-butyl 3-(4-bromobenzoyl)-5-methyl-2-oxopiperidine-1-carboxylate

tert-butyl 3-(4-bromobenzoyl)-5-methyl-2-oxopiperidine-1-carboxylate (PubChem CID 164750824) has the molecular formula C18H22BrNO4 and a molecular weight of 396.28 g/mol. Its IUPAC name is tert-butyl 3-(4-bromobenzoyl)-5-methyl-2-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-bromobenzoyl)-5-methyl-2-oxopiperidine-1-carboxylate
PubChem CID164750824
Molecular FormulaC18H22BrNO4
Molecular Weight396.28 g/mol
Exact Mass395.07
IUPAC Nametert-butyl 3-(4-bromobenzoyl)-5-methyl-2-oxopiperidine-1-carboxylate
SMILESCC1CC(C(=O)c2ccc(Br)cc2)C(=O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H22BrNO4/c1-11-9-14(15(21)12-5-7-13(19)8-6-12)16(22)20(10-11)17(23)24-18(2,3)4/h5-8,11,14H,9-10H2,1-4H3
InChIKeyFDKQIDVSTQXBOJ-UHFFFAOYSA-N
XLogP4.05
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.28
LogP ≤ 54.05
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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Related Compounds

tert-butyl 3-(3-methoxy-4-methylbenzoyl)-5-methyl-2-oxopiperidine-1-carboxylate
CID 164752505
tert-butyl 3-(4-bromobenzoyl)-2-oxopiperidine-1-carboxylate
CID 90458862
tert-butyl (3R)-3-(4-bromobenzoyl)pyrrolidine-1-carboxylate
CID 124566348
tert-butyl 3-(4-methylbenzoyl)-2-oxopiperidine-1-carboxylate
CID 145068213
tert-butyl (1S,4S,6R)-6-(4-bromophenyl)-3-oxo-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164585631
tert-butyl (3S,4R)-3-amino-4-hydroxy-2-oxopyrrolidine-1-carboxylate
CID 151181116
1-O-tert-butyl 2-O-methyl (2S)-4-(4-chlorobenzoyl)-5-oxopyrrolidine-1,2-dicarboxylate
CID 11749365
tert-butyl 2-(4-bromophenyl)-4-hydroxypyrrolidine-1-carboxylate
CID 85292256
tert-butyl (3aS,6S,7S,7aS)-5,6,7-trimethyl-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate
CID 58952066
(5S)-2-[2-(4-bromophenyl)-2-oxoethyl]-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 76844442
tert-butyl (2S,5R)-2-(4-bromophenyl)-5-methyl-3-oxopiperazine-1-carboxylate
CID 169115630
1-O-tert-butyl 3-O-methyl (5R)-2-oxo-5-(trifluoromethyl)piperidine-1,3-dicarboxylate
CID 170408480

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-bromobenzoyl)-5-methyl-2-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-bromobenzoyl)-5-methyl-2-oxopiperidine-1-carboxylate (CID 164750824) is tert-butyl 3-(4-bromobenzoyl)-5-methyl-2-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-bromobenzoyl)-5-methyl-2-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-bromobenzoyl)-5-methyl-2-oxopiperidine-1-carboxylate is CC1CC(C(=O)c2ccc(Br)cc2)C(=O)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(4-bromobenzoyl)-5-methyl-2-oxopiperidine-1-carboxylate?
The InChIKey is FDKQIDVSTQXBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO4/c1-11-9-14(15(21)12-5-7-13(19)8-6-12)16(22)20(10-11)17(23)24-18(2,3)4/h5-8,11,14H,9-10H2,1-4H3.
What are the key properties of tert-butyl 3-(4-bromobenzoyl)-5-methyl-2-oxopiperidine-1-carboxylate?
tert-butyl 3-(4-bromobenzoyl)-5-methyl-2-oxopiperidine-1-carboxylate has a molecular weight of 396.28 g/mol, XLogP of 4.05, 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)-5-methyl-2-oxopiperidine-1-carboxylate is sourced from PubChem (CID 164750824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).