tert-butyl 4-[(4-bromophenyl)methyl]piperazine-1-carboxylate

C16H23BrN2O2 — CID 2795519

IUPACtert-butyl 4-[(4-bromophenyl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C16H23BrN2O2/c1-16(2,3)21-15(20)19-10-8-18(9-11-19)12-13-4-6-14(17)7-5-13/h4-7H,8-12H2,1-3H3
InChIKeyJSRUCGIETXRETJ-UHFFFAOYSA-N
MW355.28 g/mol
LogP3.50
Rot. Bonds2

About tert-butyl 4-[(4-bromophenyl)methyl]piperazine-1-carboxylate

tert-butyl 4-[(4-bromophenyl)methyl]piperazine-1-carboxylate (PubChem CID 2795519) has the molecular formula C16H23BrN2O2 and a molecular weight of 355.28 g/mol. Its IUPAC name is tert-butyl 4-[(4-bromophenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-bromophenyl)methyl]piperazine-1-carboxylate
PubChem CID2795519
Molecular FormulaC16H23BrN2O2
Molecular Weight355.28 g/mol
Exact Mass354.09
IUPAC Nametert-butyl 4-[(4-bromophenyl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C16H23BrN2O2/c1-16(2,3)21-15(20)19-10-8-18(9-11-19)12-13-4-6-14(17)7-5-13/h4-7H,8-12H2,1-3H3
InChIKeyJSRUCGIETXRETJ-UHFFFAOYSA-N
XLogP3.50
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-bromophenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-bromophenyl)methyl]piperazine-1-carboxylate (CID 2795519) is tert-butyl 4-[(4-bromophenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-bromophenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-bromophenyl)methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccc(Br)cc2)CC1.
What is the InChIKey of tert-butyl 4-[(4-bromophenyl)methyl]piperazine-1-carboxylate?
The InChIKey is JSRUCGIETXRETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O2/c1-16(2,3)21-15(20)19-10-8-18(9-11-19)12-13-4-6-14(17)7-5-13/h4-7H,8-12H2,1-3H3.
What are the key properties of tert-butyl 4-[(4-bromophenyl)methyl]piperazine-1-carboxylate?
tert-butyl 4-[(4-bromophenyl)methyl]piperazine-1-carboxylate has a molecular weight of 355.28 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-bromophenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 2795519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).