tert-butyl 4-(2-bromo-4-methylbenzoyl)piperazine-1-carboxylate

C17H23BrN2O3 — CID 168509836

IUPACtert-butyl 4-(2-bromo-4-methylbenzoyl)piperazine-1-carboxylate
SMILESCc1ccc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c(Br)c1
InChIInChI=1S/C17H23BrN2O3/c1-12-5-6-13(14(18)11-12)15(21)19-7-9-20(10-8-19)16(22)23-17(2,3)4/h5-6,11H,7-10H2,1-4H3
InChIKeyRJCJPSRLUGSMAK-UHFFFAOYSA-N
MW383.29 g/mol
LogP3.45
Rot. Bonds1

About tert-butyl 4-(2-bromo-4-methylbenzoyl)piperazine-1-carboxylate

tert-butyl 4-(2-bromo-4-methylbenzoyl)piperazine-1-carboxylate (PubChem CID 168509836) has the molecular formula C17H23BrN2O3 and a molecular weight of 383.29 g/mol. Its IUPAC name is tert-butyl 4-(2-bromo-4-methylbenzoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-bromo-4-methylbenzoyl)piperazine-1-carboxylate
PubChem CID168509836
Molecular FormulaC17H23BrN2O3
Molecular Weight383.29 g/mol
Exact Mass382.09
IUPAC Nametert-butyl 4-(2-bromo-4-methylbenzoyl)piperazine-1-carboxylate
SMILESCc1ccc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c(Br)c1
InChIInChI=1S/C17H23BrN2O3/c1-12-5-6-13(14(18)11-12)15(21)19-7-9-20(10-8-19)16(22)23-17(2,3)4/h5-6,11H,7-10H2,1-4H3
InChIKeyRJCJPSRLUGSMAK-UHFFFAOYSA-N
XLogP3.45
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.29
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-(2-bromo-4-methylbenzoyl)piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S)-4-(2-bromo-4-methylbenzoyl)-2-methylpiperazine-1-carboxylate
CID 168509848
tert-butyl 4-(5-bromo-4-methylpyridine-3-carbonyl)piperazine-1-carboxylate
CID 168678188
tert-butyl 4-(4-amino-2-methylbenzoyl)piperazine-1-carboxylate
CID 104933242
tert-butyl 4-(2-bromo-5-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 59152078
2-bromo-4-methylbenzoic acid;tert-butyl 8-azaspiro[4.5]decane-8-carboxylate;tert-butyl 1-(2-bromo-4-methylbenzoyl)-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 158585256
tert-butyl 1-(2-bromo-4-methylbenzoyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 1-(2-formyl-4-methylbenzoyl)-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 161311126
tert-butyl 4-(2-bromo-4-methylphenoxy)piperidine-1-carboxylate
CID 159393378
tert-butyl 4-(5-bromo-2-methylpyridine-3-carbonyl)piperazine-1-carboxylate
CID 168678088
tert-butyl 4-(4-bromo-5-chloro-2-fluorobenzoyl)piperazine-1-carboxylate
CID 167101735
tert-butyl 4-[3-bromo-4-(1-hydroxyethenyl)phenyl]piperazine-1-carboxylate
CID 142407629
methyl 4-(2,4-dibromobenzoyl)piperazine-1-carboxylate
CID 103882580
tert-butyl 4-(4-bromo-2,6-dimethoxybenzoyl)piperazine-1-carboxylate
CID 164719703

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-bromo-4-methylbenzoyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-bromo-4-methylbenzoyl)piperazine-1-carboxylate (CID 168509836) is tert-butyl 4-(2-bromo-4-methylbenzoyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-bromo-4-methylbenzoyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-bromo-4-methylbenzoyl)piperazine-1-carboxylate is Cc1ccc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c(Br)c1.
What is the InChIKey of tert-butyl 4-(2-bromo-4-methylbenzoyl)piperazine-1-carboxylate?
The InChIKey is RJCJPSRLUGSMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O3/c1-12-5-6-13(14(18)11-12)15(21)19-7-9-20(10-8-19)16(22)23-17(2,3)4/h5-6,11H,7-10H2,1-4H3.
What are the key properties of tert-butyl 4-(2-bromo-4-methylbenzoyl)piperazine-1-carboxylate?
tert-butyl 4-(2-bromo-4-methylbenzoyl)piperazine-1-carboxylate has a molecular weight of 383.29 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-bromo-4-methylbenzoyl)piperazine-1-carboxylate is sourced from PubChem (CID 168509836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).