ditert-butyl 2-(2-bromo-5-methylphenyl)piperazine-1,4-dicarboxylate

C21H31BrN2O4 — CID 171497869

IUPACditert-butyl 2-(2-bromo-5-methylphenyl)piperazine-1,4-dicarboxylate
SMILESCc1ccc(Br)c(C2CN(C(=O)OC(C)(C)C)CCN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C21H31BrN2O4/c1-14-8-9-16(22)15(12-14)17-13-23(18(25)27-20(2,3)4)10-11-24(17)19(26)28-21(5,6)7/h8-9,12,17H,10-11,13H2,1-7H3
InChIKeyFKRKEAVVJSAWAX-UHFFFAOYSA-N
MW455.39 g/mol
LogP5.29
Rot. Bonds1

About ditert-butyl 2-(2-bromo-5-methylphenyl)piperazine-1,4-dicarboxylate

ditert-butyl 2-(2-bromo-5-methylphenyl)piperazine-1,4-dicarboxylate (PubChem CID 171497869) has the molecular formula C21H31BrN2O4 and a molecular weight of 455.39 g/mol. Its IUPAC name is ditert-butyl 2-(2-bromo-5-methylphenyl)piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 2-(2-bromo-5-methylphenyl)piperazine-1,4-dicarboxylate
PubChem CID171497869
Molecular FormulaC21H31BrN2O4
Molecular Weight455.39 g/mol
Exact Mass454.15
IUPAC Nameditert-butyl 2-(2-bromo-5-methylphenyl)piperazine-1,4-dicarboxylate
SMILESCc1ccc(Br)c(C2CN(C(=O)OC(C)(C)C)CCN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C21H31BrN2O4/c1-14-8-9-16(22)15(12-14)17-13-23(18(25)27-20(2,3)4)10-11-24(17)19(26)28-21(5,6)7/h8-9,12,17H,10-11,13H2,1-7H3
InChIKeyFKRKEAVVJSAWAX-UHFFFAOYSA-N
XLogP5.29
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.39
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-4-(2-bromo-4-methylbenzoyl)-2-methylpiperazine-1-carboxylate
CID 168509848
tert-butyl (2R)-2-(2-bromo-5-methoxyphenyl)pyrrolidine-1-carboxylate
CID 124634931
tert-butyl 2-(2,4-dimethylphenyl)-4-(2-methyl-2-prop-2-enylpent-4-enoyl)piperazine-1-carboxylate
CID 129211811
tert-butyl 4-(2-bromo-4-methylbenzoyl)piperazine-1-carboxylate
CID 168509836
tert-butyl 4-(2-bromo-5-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 59152078
tert-butyl 2-(4-bromo-3-methylphenyl)pyrrolidine-1-carboxylate
CID 53419960
tert-butyl 4-[(2-bromo-5-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 166607251
tert-butyl 4-(2-bromo-4-methylphenoxy)piperidine-1-carboxylate
CID 159393378
tert-butyl 3-[(2-bromo-4-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 84554272
tert-butyl 4-(2-amino-5-methylphenyl)piperidine-1-carboxylate
CID 172675049
tert-butyl 2-(4-methylthiophen-3-yl)-4-propanoylpiperazine-1-carboxylate
CID 129212044
tert-butyl (5aR,10bS)-9-methyl-3,4,5,5a,6,10b-hexahydro-1H-azepino[4,3-b]indole-2-carboxylate
CID 140575490

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-(2-bromo-5-methylphenyl)piperazine-1,4-dicarboxylate?
The IUPAC name of ditert-butyl 2-(2-bromo-5-methylphenyl)piperazine-1,4-dicarboxylate (CID 171497869) is ditert-butyl 2-(2-bromo-5-methylphenyl)piperazine-1,4-dicarboxylate.
What is the SMILES notation for ditert-butyl 2-(2-bromo-5-methylphenyl)piperazine-1,4-dicarboxylate?
The canonical SMILES for ditert-butyl 2-(2-bromo-5-methylphenyl)piperazine-1,4-dicarboxylate is Cc1ccc(Br)c(C2CN(C(=O)OC(C)(C)C)CCN2C(=O)OC(C)(C)C)c1.
What is the InChIKey of ditert-butyl 2-(2-bromo-5-methylphenyl)piperazine-1,4-dicarboxylate?
The InChIKey is FKRKEAVVJSAWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31BrN2O4/c1-14-8-9-16(22)15(12-14)17-13-23(18(25)27-20(2,3)4)10-11-24(17)19(26)28-21(5,6)7/h8-9,12,17H,10-11,13H2,1-7H3.
What are the key properties of ditert-butyl 2-(2-bromo-5-methylphenyl)piperazine-1,4-dicarboxylate?
ditert-butyl 2-(2-bromo-5-methylphenyl)piperazine-1,4-dicarboxylate has a molecular weight of 455.39 g/mol, XLogP of 5.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-(2-bromo-5-methylphenyl)piperazine-1,4-dicarboxylate is sourced from PubChem (CID 171497869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).