tert-butyl 3-(4-bromophenyl)-4-(4-chlorophenyl)piperazine-1-carboxylate

C21H24BrClN2O2 — CID 68934467

IUPACtert-butyl 3-(4-bromophenyl)-4-(4-chlorophenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Cl)cc2)C(c2ccc(Br)cc2)C1
InChIInChI=1S/C21H24BrClN2O2/c1-21(2,3)27-20(26)24-12-13-25(18-10-8-17(23)9-11-18)19(14-24)15-4-6-16(22)7-5-15/h4-11,19H,12-14H2,1-3H3
InChIKeyZQJUZPSMWPZXKF-UHFFFAOYSA-N
MW451.79 g/mol
LogP5.90
Rot. Bonds2

About tert-butyl 3-(4-bromophenyl)-4-(4-chlorophenyl)piperazine-1-carboxylate

tert-butyl 3-(4-bromophenyl)-4-(4-chlorophenyl)piperazine-1-carboxylate (PubChem CID 68934467) has the molecular formula C21H24BrClN2O2 and a molecular weight of 451.79 g/mol. Its IUPAC name is tert-butyl 3-(4-bromophenyl)-4-(4-chlorophenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-bromophenyl)-4-(4-chlorophenyl)piperazine-1-carboxylate
PubChem CID68934467
Molecular FormulaC21H24BrClN2O2
Molecular Weight451.79 g/mol
Exact Mass450.07
IUPAC Nametert-butyl 3-(4-bromophenyl)-4-(4-chlorophenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Cl)cc2)C(c2ccc(Br)cc2)C1
InChIInChI=1S/C21H24BrClN2O2/c1-21(2,3)27-20(26)24-12-13-25(18-10-8-17(23)9-11-18)19(14-24)15-4-6-16(22)7-5-15/h4-11,19H,12-14H2,1-3H3
InChIKeyZQJUZPSMWPZXKF-UHFFFAOYSA-N
XLogP5.90
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.79
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-bis(4-chlorophenyl)piperazine-1-carbonyl chloride;chloromethane;ethane
CID 143237932
tert-butyl 3,4-bis[4-(cyanomethyl)phenyl]piperazine-1-carboxylate
CID 175132846
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl (3S,4R)-3-(4-bromophenyl)-4-[(4-chlorophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 71481971
tert-butyl 3-methyl-4-(4-methylphenyl)piperazine-1-carboxylate
CID 59853726
tert-butyl 2-(4-bromophenyl)-4-hydroxypyrrolidine-1-carboxylate
CID 85292256
tert-butyl 4-(3,5-dichlorophenyl)-3-methylpiperazine-1-carboxylate
CID 166075296
tert-butyl (3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carboxylate
CID 150433526
1-O-tert-butyl 4-O-methyl (5R)-5-(4-chlorophenyl)-1,4-diazocane-1,4-dicarboxylate
CID 58295133
tert-butyl (2R)-2-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 67158206
tert-butyl 4-(4-aminophenyl)-3-methylpiperazine-1-carboxylate
CID 22633057
1-[2-(4-bromophenyl)-4-(4-chlorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 68936992

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-bromophenyl)-4-(4-chlorophenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-bromophenyl)-4-(4-chlorophenyl)piperazine-1-carboxylate (CID 68934467) is tert-butyl 3-(4-bromophenyl)-4-(4-chlorophenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-bromophenyl)-4-(4-chlorophenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-bromophenyl)-4-(4-chlorophenyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(Cl)cc2)C(c2ccc(Br)cc2)C1.
What is the InChIKey of tert-butyl 3-(4-bromophenyl)-4-(4-chlorophenyl)piperazine-1-carboxylate?
The InChIKey is ZQJUZPSMWPZXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrClN2O2/c1-21(2,3)27-20(26)24-12-13-25(18-10-8-17(23)9-11-18)19(14-24)15-4-6-16(22)7-5-15/h4-11,19H,12-14H2,1-3H3.
What are the key properties of tert-butyl 3-(4-bromophenyl)-4-(4-chlorophenyl)piperazine-1-carboxylate?
tert-butyl 3-(4-bromophenyl)-4-(4-chlorophenyl)piperazine-1-carboxylate has a molecular weight of 451.79 g/mol, XLogP of 5.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-bromophenyl)-4-(4-chlorophenyl)piperazine-1-carboxylate is sourced from PubChem (CID 68934467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).