tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate

C12H23BrN2O2 — CID 15946517

IUPACtert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCBr)CC1
InChIInChI=1S/C12H23BrN2O2/c1-12(2,3)17-11(16)15-9-7-14(8-10-15)6-4-5-13/h4-10H2,1-3H3
InChIKeySQJTVQSZFVOIQV-UHFFFAOYSA-N
MW307.23 g/mol
LogP2.32
Rot. Bonds3

About tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate

tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate (PubChem CID 15946517) has the molecular formula C12H23BrN2O2 and a molecular weight of 307.23 g/mol. Its IUPAC name is tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate
PubChem CID15946517
Molecular FormulaC12H23BrN2O2
Molecular Weight307.23 g/mol
Exact Mass306.09
IUPAC Nametert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCBr)CC1
InChIInChI=1S/C12H23BrN2O2/c1-12(2,3)17-11(16)15-9-7-14(8-10-15)6-4-5-13/h4-10H2,1-3H3
InChIKeySQJTVQSZFVOIQV-UHFFFAOYSA-N
XLogP2.32
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.23
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze tert-butyl 4-(3-bromopropyl)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-(3-bromopropyl)piperazine-1-carboxylate;oxalic acid
CID 134129754
tert-butyl 4-(5-hydroxypentyl)piperazine-1-carboxylate
CID 82123975
tert-butyl 4-(6-aminohexyl)piperazine-1-carboxylate
CID 171785165
tert-butyl 4-(2-bromoethyl)-1,4-diazepane-1-carboxylate
CID 114293385
tert-butyl 4-(3,3-dimethylbutyl)piperazine-1-carboxylate;ethane
CID 143188940
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propane-1-sulfinic acid
CID 58575809
tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;hydrochloride
CID 134159111
tert-butyl 4-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethyl]piperazine-1-carboxylate
CID 178069200
tert-butyl 4-[3-(cyclopropylamino)propyl]piperazine-1-carboxylate
CID 107243480
tert-butyl 4-[2-(4-hydroxybutoxy)ethyl]piperazine-1-carboxylate
CID 139791303
tert-butyl 4-ethylpiperazine-1-carboxylate
CID 21224793
tert-butyl 4-[3-[bis(2-methylpropyl)amino]propyl]piperazine-1-carboxylate
CID 121362451

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate (CID 15946517) is tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCCBr)CC1.
What is the InChIKey of tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate?
The InChIKey is SQJTVQSZFVOIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrN2O2/c1-12(2,3)17-11(16)15-9-7-14(8-10-15)6-4-5-13/h4-10H2,1-3H3.
What are the key properties of tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate?
tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate has a molecular weight of 307.23 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate is sourced from PubChem (CID 15946517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).