tert-butyl 4-(4-bromo-1H-pyrrol-2-yl)piperazine-1-carboxylate

C13H20BrN3O2 — CID 175066226

IUPACtert-butyl 4-(4-bromo-1H-pyrrol-2-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(Br)c[nH]2)CC1
InChIInChI=1S/C13H20BrN3O2/c1-13(2,3)19-12(18)17-6-4-16(5-7-17)11-8-10(14)9-15-11/h8-9,15H,4-7H2,1-3H3
InChIKeyJVFQHMWLCUOVRH-UHFFFAOYSA-N
MW330.23 g/mol
LogP2.83
Rot. Bonds1

About tert-butyl 4-(4-bromo-1H-pyrrol-2-yl)piperazine-1-carboxylate

tert-butyl 4-(4-bromo-1H-pyrrol-2-yl)piperazine-1-carboxylate (PubChem CID 175066226) has the molecular formula C13H20BrN3O2 and a molecular weight of 330.23 g/mol. Its IUPAC name is tert-butyl 4-(4-bromo-1H-pyrrol-2-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-bromo-1H-pyrrol-2-yl)piperazine-1-carboxylate
PubChem CID175066226
Molecular FormulaC13H20BrN3O2
Molecular Weight330.23 g/mol
Exact Mass329.07
IUPAC Nametert-butyl 4-(4-bromo-1H-pyrrol-2-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(Br)c[nH]2)CC1
InChIInChI=1S/C13H20BrN3O2/c1-13(2,3)19-12(18)17-6-4-16(5-7-17)11-8-10(14)9-15-11/h8-9,15H,4-7H2,1-3H3
InChIKeyJVFQHMWLCUOVRH-UHFFFAOYSA-N
XLogP2.83
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-(4-bromo-1H-pyrrol-2-yl)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 4-(5-bromo-2-oxo-1H-pyrazin-3-yl)piperazine-1-carboxylate
CID 146251961
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 158968618
[3-bromo-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]boronic acid
CID 53216549
tert-butyl 4-(5-bromo-3-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 46739269
tert-butyl 4-[1-(4-bromophenyl)cyclopropyl]piperazine-1-carboxylate
CID 155194530
tert-butyl 4-[3-(aminomethyl)-5-bromophenyl]piperazine-1-carboxylate
CID 102814349
tert-butyl 4-(4-bromo-2-cyclopropylphenyl)piperazine-1-carboxylate
CID 164662475
tert-butyl 4-(4-bromo-3-fluorophenyl)piperazine-1-carboxylate
CID 67388604
tert-butyl 4-[2-bromo-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 59564696
5-bromo-2-chloropyrimidine;tert-butyl 4-(5-bromopyrimidin-2-yl)piperazine-1-carboxylate
CID 157454691
tert-butyl 4-(4-bromo-3-methyl-1H-pyrrol-2-yl)piperidine-1-carboxylate
CID 175068445

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-bromo-1H-pyrrol-2-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-bromo-1H-pyrrol-2-yl)piperazine-1-carboxylate (CID 175066226) is tert-butyl 4-(4-bromo-1H-pyrrol-2-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-bromo-1H-pyrrol-2-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-bromo-1H-pyrrol-2-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(Br)c[nH]2)CC1.
What is the InChIKey of tert-butyl 4-(4-bromo-1H-pyrrol-2-yl)piperazine-1-carboxylate?
The InChIKey is JVFQHMWLCUOVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O2/c1-13(2,3)19-12(18)17-6-4-16(5-7-17)11-8-10(14)9-15-11/h8-9,15H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-(4-bromo-1H-pyrrol-2-yl)piperazine-1-carboxylate?
tert-butyl 4-(4-bromo-1H-pyrrol-2-yl)piperazine-1-carboxylate has a molecular weight of 330.23 g/mol, XLogP of 2.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-bromo-1H-pyrrol-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 175066226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).