tert-butyl 4-(3-bromobenzoyl)piperidine-1-carboxylate

C17H22BrNO3 — CID 171314862

IUPACtert-butyl 4-(3-bromobenzoyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C17H22BrNO3/c1-17(2,3)22-16(21)19-9-7-12(8-10-19)15(20)13-5-4-6-14(18)11-13/h4-6,11-12H,7-10H2,1-3H3
InChIKeyRHGQZOVYBMMPHF-UHFFFAOYSA-N
MW368.27 g/mol
LogP4.28
Rot. Bonds2

About tert-butyl 4-(3-bromobenzoyl)piperidine-1-carboxylate

tert-butyl 4-(3-bromobenzoyl)piperidine-1-carboxylate (PubChem CID 171314862) has the molecular formula C17H22BrNO3 and a molecular weight of 368.27 g/mol. Its IUPAC name is tert-butyl 4-(3-bromobenzoyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-bromobenzoyl)piperidine-1-carboxylate
PubChem CID171314862
Molecular FormulaC17H22BrNO3
Molecular Weight368.27 g/mol
Exact Mass367.08
IUPAC Nametert-butyl 4-(3-bromobenzoyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C17H22BrNO3/c1-17(2,3)22-16(21)19-9-7-12(8-10-19)15(20)13-5-4-6-14(18)11-13/h4-6,11-12H,7-10H2,1-3H3
InChIKeyRHGQZOVYBMMPHF-UHFFFAOYSA-N
XLogP4.28
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.27
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3R)-3-(4-bromobenzoyl)pyrrolidine-1-carboxylate
CID 124566348
tert-butyl 4-(4-chlorobenzoyl)piperidine-1-carboxylate
CID 10519988
tert-butyl 3-[2-(3-bromophenyl)acetyl]pyrrolidine-1-carboxylate
CID 107091887
tert-butyl 4-(1-oxo-3H-2-benzofuran-5-carbonyl)piperidine-1-carboxylate
CID 162407259
tert-butyl 4-[(3-bromophenyl)methylamino]piperidine-1-carboxylate;ethane
CID 143006069
tert-butyl 4-(4-propan-2-yloxybenzoyl)piperidine-1-carboxylate
CID 154538792
tert-butyl 4-(6-bromo-3,4-dihydro-2H-quinoline-1-carbonyl)piperidine-1-carboxylate
CID 55978207
tert-butyl 4-[(3-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 9039069
3-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]methyl]benzoic acid
CID 172875964
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]benzoic acid
CID 53255865
1-bromo-3-methylbenzene;tert-butyl morpholine-4-carboxylate
CID 171499341
tert-butyl 4-(2-fluoro-3-methoxybenzoyl)piperidine-1-carboxylate
CID 58817684

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-bromobenzoyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-bromobenzoyl)piperidine-1-carboxylate (CID 171314862) is tert-butyl 4-(3-bromobenzoyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-bromobenzoyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-bromobenzoyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)c2cccc(Br)c2)CC1.
What is the InChIKey of tert-butyl 4-(3-bromobenzoyl)piperidine-1-carboxylate?
The InChIKey is RHGQZOVYBMMPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO3/c1-17(2,3)22-16(21)19-9-7-12(8-10-19)15(20)13-5-4-6-14(18)11-13/h4-6,11-12H,7-10H2,1-3H3.
What are the key properties of tert-butyl 4-(3-bromobenzoyl)piperidine-1-carboxylate?
tert-butyl 4-(3-bromobenzoyl)piperidine-1-carboxylate has a molecular weight of 368.27 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-bromobenzoyl)piperidine-1-carboxylate is sourced from PubChem (CID 171314862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).