tert-butyl 3-(4-amino-3-bromo-5-cyanophenyl)piperidine-1-carboxylate

C17H22BrN3O2 — CID 178068970

IUPACtert-butyl 3-(4-amino-3-bromo-5-cyanophenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2cc(Br)c(N)c(C#N)c2)C1
InChIInChI=1S/C17H22BrN3O2/c1-17(2,3)23-16(22)21-6-4-5-11(10-21)12-7-13(9-19)15(20)14(18)8-12/h7-8,11H,4-6,10,20H2,1-3H3
InChIKeyRQGDORJBZKTBHJ-UHFFFAOYSA-N
MW380.29 g/mol
LogP4.02
Rot. Bonds1

About tert-butyl 3-(4-amino-3-bromo-5-cyanophenyl)piperidine-1-carboxylate

tert-butyl 3-(4-amino-3-bromo-5-cyanophenyl)piperidine-1-carboxylate (PubChem CID 178068970) has the molecular formula C17H22BrN3O2 and a molecular weight of 380.29 g/mol. Its IUPAC name is tert-butyl 3-(4-amino-3-bromo-5-cyanophenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-amino-3-bromo-5-cyanophenyl)piperidine-1-carboxylate
PubChem CID178068970
Molecular FormulaC17H22BrN3O2
Molecular Weight380.29 g/mol
Exact Mass379.09
IUPAC Nametert-butyl 3-(4-amino-3-bromo-5-cyanophenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2cc(Br)c(N)c(C#N)c2)C1
InChIInChI=1S/C17H22BrN3O2/c1-17(2,3)23-16(22)21-6-4-5-11(10-21)12-7-13(9-19)15(20)14(18)8-12/h7-8,11H,4-6,10,20H2,1-3H3
InChIKeyRQGDORJBZKTBHJ-UHFFFAOYSA-N
XLogP4.02
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.29
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]piperidine-1-carboxylate
CID 168546853
tert-butyl 3-(5-cyano-6-oxo-1H-pyridin-3-yl)pyrrolidine-1-carboxylate
CID 115052581
tert-butyl 3-(4-amino-3-cyanophenyl)azetidine-1-carboxylate
CID 178068854
tert-butyl 3-(4-bromo-2,3,5,6-tetradeuteriophenyl)piperidine-1-carboxylate
CID 162467774
tert-butyl 3-phenylpiperidine-1-carboxylate
CID 57440165
tert-butyl 3-(3-bromo-5-methylphenyl)pyrrolidine-1-carboxylate
CID 169498844
tert-butyl 3-pyridin-4-ylpiperidine-1-carboxylate
CID 164734560
tert-butyl (3R)-3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate
CID 90397256
tert-butyl 3-(6-aminopyridazin-3-yl)piperidine-1-carboxylate
CID 172992144
tert-butyl 3-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxylate
CID 168512802
tert-butyl 3-(5-amino-4-methylthiophen-2-yl)piperidine-1-carboxylate
CID 70845509
tert-butyl 3-(2-methyl-4-pyridinyl)piperidine-1-carboxylate
CID 135135280

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-amino-3-bromo-5-cyanophenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-amino-3-bromo-5-cyanophenyl)piperidine-1-carboxylate (CID 178068970) is tert-butyl 3-(4-amino-3-bromo-5-cyanophenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-amino-3-bromo-5-cyanophenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-amino-3-bromo-5-cyanophenyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(c2cc(Br)c(N)c(C#N)c2)C1.
What is the InChIKey of tert-butyl 3-(4-amino-3-bromo-5-cyanophenyl)piperidine-1-carboxylate?
The InChIKey is RQGDORJBZKTBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O2/c1-17(2,3)23-16(22)21-6-4-5-11(10-21)12-7-13(9-19)15(20)14(18)8-12/h7-8,11H,4-6,10,20H2,1-3H3.
What are the key properties of tert-butyl 3-(4-amino-3-bromo-5-cyanophenyl)piperidine-1-carboxylate?
tert-butyl 3-(4-amino-3-bromo-5-cyanophenyl)piperidine-1-carboxylate has a molecular weight of 380.29 g/mol, XLogP of 4.02, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-amino-3-bromo-5-cyanophenyl)piperidine-1-carboxylate is sourced from PubChem (CID 178068970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).