tert-butyl 4-[(3-bromo-2-chlorophenyl)methyl]piperazine-1-carboxylate

C16H22BrClN2O2 — CID 138471509

IUPACtert-butyl 4-[(3-bromo-2-chlorophenyl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cccc(Br)c2Cl)CC1
InChIInChI=1S/C16H22BrClN2O2/c1-16(2,3)22-15(21)20-9-7-19(8-10-20)11-12-5-4-6-13(17)14(12)18/h4-6H,7-11H2,1-3H3
InChIKeyGWJXKKPBOCKVQA-UHFFFAOYSA-N
MW389.72 g/mol
LogP4.16
Rot. Bonds2

About tert-butyl 4-[(3-bromo-2-chlorophenyl)methyl]piperazine-1-carboxylate

tert-butyl 4-[(3-bromo-2-chlorophenyl)methyl]piperazine-1-carboxylate (PubChem CID 138471509) has the molecular formula C16H22BrClN2O2 and a molecular weight of 389.72 g/mol. Its IUPAC name is tert-butyl 4-[(3-bromo-2-chlorophenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3-bromo-2-chlorophenyl)methyl]piperazine-1-carboxylate
PubChem CID138471509
Molecular FormulaC16H22BrClN2O2
Molecular Weight389.72 g/mol
Exact Mass388.06
IUPAC Nametert-butyl 4-[(3-bromo-2-chlorophenyl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cccc(Br)c2Cl)CC1
InChIInChI=1S/C16H22BrClN2O2/c1-16(2,3)22-15(21)20-9-7-19(8-10-20)11-12-5-4-6-13(17)14(12)18/h4-6H,7-11H2,1-3H3
InChIKeyGWJXKKPBOCKVQA-UHFFFAOYSA-N
XLogP4.16
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.72
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-Bromobenzyl)piperazine, N1-BOC protected
CID 2795519
4-Bromo-2-(4-BOC-piperazinomethyl)-1-fluorobenzene
CID 70699689
Tert-butyl 4-(3-bromo-5-fluorobenzyl)piperazine-1-carboxylate
CID 91759014
Tert-butyl 4-[[3-bromo-4-(fluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 163801913
Tert-butyl 2-(3-bromo-5-chlorophenyl)-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate
CID 176127361
ditert-butyl (2S,3S)-2-(3-bromo-5-chloro-2-fluorophenyl)-3-methylpiperazine-1,4-dicarboxylate
CID 176127407
tert-butyl (2S,3S)-4-acetyl-3-(3-bromo-5-chloro-2-fluorophenyl)-2-methylpiperazine-1-carboxylate
CID 176127491
Ditert-butyl 2-(3-bromo-5-chloro-2-fluorophenyl)-3-methylpiperazine-1,4-dicarboxylate
CID 176127498
tert-butyl (3R,5R)-4-acetyl-3-(3-bromo-5-chloro-2-fluorophenyl)-5-methylpiperazine-1-carboxylate
CID 176127563
Tert-butyl 4-acetyl-3-(3-bromo-5-chloro-2-fluorophenyl)piperazine-1-carboxylate
CID 176127596
tert-butyl (2R,3R)-4-acetyl-3-(3-bromo-5-chloro-2-fluorophenyl)-2-methylpiperazine-1-carboxylate
CID 176590715
ditert-butyl (2R,3R)-2-(3-bromo-5-chloro-2-fluorophenyl)-3-methylpiperazine-1,4-dicarboxylate
CID 176590771

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-bromo-2-chlorophenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3-bromo-2-chlorophenyl)methyl]piperazine-1-carboxylate (CID 138471509) is tert-butyl 4-[(3-bromo-2-chlorophenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3-bromo-2-chlorophenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3-bromo-2-chlorophenyl)methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2cccc(Br)c2Cl)CC1.
What is the InChIKey of tert-butyl 4-[(3-bromo-2-chlorophenyl)methyl]piperazine-1-carboxylate?
The InChIKey is GWJXKKPBOCKVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrClN2O2/c1-16(2,3)22-15(21)20-9-7-19(8-10-20)11-12-5-4-6-13(17)14(12)18/h4-6H,7-11H2,1-3H3.
What are the key properties of tert-butyl 4-[(3-bromo-2-chlorophenyl)methyl]piperazine-1-carboxylate?
tert-butyl 4-[(3-bromo-2-chlorophenyl)methyl]piperazine-1-carboxylate has a molecular weight of 389.72 g/mol, XLogP of 4.16, 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-bromo-2-chlorophenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 138471509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).