tert-butyl 4-(2-bromo-4-cyanophenoxy)piperidine-1-carboxylate

C17H21BrN2O3 — CID 156598232

IUPACtert-butyl 4-(2-bromo-4-cyanophenoxy)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(C#N)cc2Br)CC1
InChIInChI=1S/C17H21BrN2O3/c1-17(2,3)23-16(21)20-8-6-13(7-9-20)22-15-5-4-12(11-19)10-14(15)18/h4-5,10,13H,6-9H2,1-3H3
InChIKeyPRTZTUXABRDMHB-UHFFFAOYSA-N
MW381.27 g/mol
LogP4.10
Rot. Bonds2

About tert-butyl 4-(2-bromo-4-cyanophenoxy)piperidine-1-carboxylate

tert-butyl 4-(2-bromo-4-cyanophenoxy)piperidine-1-carboxylate (PubChem CID 156598232) has the molecular formula C17H21BrN2O3 and a molecular weight of 381.27 g/mol. Its IUPAC name is tert-butyl 4-(2-bromo-4-cyanophenoxy)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-bromo-4-cyanophenoxy)piperidine-1-carboxylate
PubChem CID156598232
Molecular FormulaC17H21BrN2O3
Molecular Weight381.27 g/mol
Exact Mass380.07
IUPAC Nametert-butyl 4-(2-bromo-4-cyanophenoxy)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(C#N)cc2Br)CC1
InChIInChI=1S/C17H21BrN2O3/c1-17(2,3)23-16(21)20-8-6-13(7-9-20)22-15-5-4-12(11-19)10-14(15)18/h4-5,10,13H,6-9H2,1-3H3
InChIKeyPRTZTUXABRDMHB-UHFFFAOYSA-N
XLogP4.10
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(2-bromo-4-methylphenoxy)piperidine-1-carboxylate
CID 159393378
tert-butyl 4-[2-(2-bromophenoxy)-4-cyanoanilino]piperidine-1-carboxylate
CID 59809564
tert-butyl 4-(2-amino-5-cyanoanilino)piperidine-1-carboxylate
CID 118209077
tert-butyl 4-(2-chloro-5-cyanoanilino)piperidine-1-carboxylate
CID 103750129
tert-butyl (3S)-3-(2-bromo-4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 122634557
tert-butyl 4-(4-cyano-2-nitrosoanilino)piperidine-1-carboxylate
CID 143720503
tert-butyl 4-[(2-bromo-4-cyanophenoxy)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 67280018
tert-butyl 4-[(5-bromo-2,2,3,3-tetradeuterio-1,4-benzodioxin-6-yl)oxy]piperidine-1-carboxylate
CID 168869141
tert-butyl 4-(5-bromoisoquinolin-8-yl)oxypiperidine-1-carboxylate
CID 130367043
tert-butyl 4-[2-[1-(4-cyano-2-fluorophenoxy)ethyl]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 164602308
tert-butyl 4-(2-cyano-3-fluoro-5-methoxyphenoxy)piperidine-1-carboxylate
CID 121409483
tert-butyl 4-[4-[2-(dicyanomethylidene)hydrazinyl]-2-methylphenoxy]piperidine-1-carboxylate
CID 169338554

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-bromo-4-cyanophenoxy)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-bromo-4-cyanophenoxy)piperidine-1-carboxylate (CID 156598232) is tert-butyl 4-(2-bromo-4-cyanophenoxy)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-bromo-4-cyanophenoxy)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-bromo-4-cyanophenoxy)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccc(C#N)cc2Br)CC1.
What is the InChIKey of tert-butyl 4-(2-bromo-4-cyanophenoxy)piperidine-1-carboxylate?
The InChIKey is PRTZTUXABRDMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O3/c1-17(2,3)23-16(21)20-8-6-13(7-9-20)22-15-5-4-12(11-19)10-14(15)18/h4-5,10,13H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-(2-bromo-4-cyanophenoxy)piperidine-1-carboxylate?
tert-butyl 4-(2-bromo-4-cyanophenoxy)piperidine-1-carboxylate has a molecular weight of 381.27 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-bromo-4-cyanophenoxy)piperidine-1-carboxylate is sourced from PubChem (CID 156598232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).