tert-butyl 4-(4-bromophenyl)piperidine-1-carboxylate;dioxane

C20H30BrNO4 — CID 175320052

IUPACtert-butyl 4-(4-bromophenyl)piperidine-1-carboxylate;dioxane
SMILESC1CCOOC1.CC(C)(C)OC(=O)N1CCC(c2ccc(Br)cc2)CC1
InChIInChI=1S/C16H22BrNO2.C4H8O2/c1-16(2,3)20-15(19)18-10-8-13(9-11-18)12-4-6-14(17)7-5-12;1-2-4-6-5-3-1/h4-7,13H,8-11H2,1-3H3;1-4H2
InChIKeyXHXZBDFSENVEBZ-UHFFFAOYSA-N
MW428.37 g/mol
LogP5.29
Rot. Bonds1

About tert-butyl 4-(4-bromophenyl)piperidine-1-carboxylate;dioxane

tert-butyl 4-(4-bromophenyl)piperidine-1-carboxylate;dioxane (PubChem CID 175320052) has the molecular formula C20H30BrNO4 and a molecular weight of 428.37 g/mol. Its IUPAC name is tert-butyl 4-(4-bromophenyl)piperidine-1-carboxylate;dioxane.

Molecular Properties

Compound Nametert-butyl 4-(4-bromophenyl)piperidine-1-carboxylate;dioxane
PubChem CID175320052
Molecular FormulaC20H30BrNO4
Molecular Weight428.37 g/mol
Exact Mass427.14
IUPAC Nametert-butyl 4-(4-bromophenyl)piperidine-1-carboxylate;dioxane
SMILESC1CCOOC1.CC(C)(C)OC(=O)N1CCC(c2ccc(Br)cc2)CC1
InChIInChI=1S/C16H22BrNO2.C4H8O2/c1-16(2,3)20-15(19)18-10-8-13(9-11-18)12-4-6-14(17)7-5-12;1-2-4-6-5-3-1/h4-7,13H,8-11H2,1-3H3;1-4H2
InChIKeyXHXZBDFSENVEBZ-UHFFFAOYSA-N
XLogP5.29
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.37
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(4-tert-butylphenyl)pyrrolidine-1-carboxylate
CID 169495150
tert-butyl 4-[4-(2-oxopropyl)phenyl]piperidine-1-carboxylate
CID 89449291
tert-butyl 4-[4-(4-methylphenoxy)phenyl]piperidine-1-carboxylate
CID 90737093
tert-butyl 4-(4-carbamothioylphenyl)piperidine-1-carboxylate
CID 172570363
tert-butyl (3S)-3-(5-bromo-2-pyridinyl)pyrrolidine-1-carboxylate
CID 124704146
tert-butyl (2R)-2-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 67158206
tert-butyl 4-[(4-bromoanilino)methyl]piperidine-1-carboxylate
CID 57355338
tert-butyl 3-[4-(methylamino)phenyl]pyrrolidine-1-carboxylate
CID 58315636
tert-butyl 3-[4-(dimethylamino)phenyl]pyrrolidine-1-carboxylate
CID 151030118
tert-butyl 4-(4-bromophenyl)-2-methoxypiperidine-1-carboxylate
CID 164585394
tert-butyl (3S)-3-(4-bromo-2-hydroxyphenyl)pyrrolidine-1-carboxylate
CID 59428430
tert-butyl 4-thiophen-3-ylpiperidine-1-carboxylate
CID 53426264

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-bromophenyl)piperidine-1-carboxylate;dioxane?
The IUPAC name of tert-butyl 4-(4-bromophenyl)piperidine-1-carboxylate;dioxane (CID 175320052) is tert-butyl 4-(4-bromophenyl)piperidine-1-carboxylate;dioxane.
What is the SMILES notation for tert-butyl 4-(4-bromophenyl)piperidine-1-carboxylate;dioxane?
The canonical SMILES for tert-butyl 4-(4-bromophenyl)piperidine-1-carboxylate;dioxane is C1CCOOC1.CC(C)(C)OC(=O)N1CCC(c2ccc(Br)cc2)CC1.
What is the InChIKey of tert-butyl 4-(4-bromophenyl)piperidine-1-carboxylate;dioxane?
The InChIKey is XHXZBDFSENVEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2.C4H8O2/c1-16(2,3)20-15(19)18-10-8-13(9-11-18)12-4-6-14(17)7-5-12;1-2-4-6-5-3-1/h4-7,13H,8-11H2,1-3H3;1-4H2.
What are the key properties of tert-butyl 4-(4-bromophenyl)piperidine-1-carboxylate;dioxane?
tert-butyl 4-(4-bromophenyl)piperidine-1-carboxylate;dioxane has a molecular weight of 428.37 g/mol, XLogP of 5.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-bromophenyl)piperidine-1-carboxylate;dioxane is sourced from PubChem (CID 175320052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).