tert-butyl 4-(3-bromo-4-oxobutyl)piperazine-1-carboxylate

C13H23BrN2O3 — CID 175042530

IUPACtert-butyl 4-(3-bromo-4-oxobutyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCC(Br)C=O)CC1
InChIInChI=1S/C13H23BrN2O3/c1-13(2,3)19-12(18)16-8-6-15(7-9-16)5-4-11(14)10-17/h10-11H,4-9H2,1-3H3
InChIKeyRIFCKBLHSPVIHR-UHFFFAOYSA-N
MW335.24 g/mol
LogP1.89
Rot. Bonds4

About tert-butyl 4-(3-bromo-4-oxobutyl)piperazine-1-carboxylate

tert-butyl 4-(3-bromo-4-oxobutyl)piperazine-1-carboxylate (PubChem CID 175042530) has the molecular formula C13H23BrN2O3 and a molecular weight of 335.24 g/mol. Its IUPAC name is tert-butyl 4-(3-bromo-4-oxobutyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-bromo-4-oxobutyl)piperazine-1-carboxylate
PubChem CID175042530
Molecular FormulaC13H23BrN2O3
Molecular Weight335.24 g/mol
Exact Mass334.09
IUPAC Nametert-butyl 4-(3-bromo-4-oxobutyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCC(Br)C=O)CC1
InChIInChI=1S/C13H23BrN2O3/c1-13(2,3)19-12(18)16-8-6-15(7-9-16)5-4-11(14)10-17/h10-11H,4-9H2,1-3H3
InChIKeyRIFCKBLHSPVIHR-UHFFFAOYSA-N
XLogP1.89
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.24
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate
CID 15946517
tert-butyl 4-(3,3-dimethylbutyl)piperazine-1-carboxylate;ethane
CID 143188940
tert-butyl 4-[3,3-dimethyl-4-(methylamino)-5-oxopentyl]piperazine-1-carboxylate
CID 170613139
tert-butyl 4-(2-bromoethyl)-1,4-diazepane-1-carboxylate
CID 114293385
tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;hydrochloride
CID 134159111
tert-butyl 4-ethylpiperazine-1-carboxylate;formic acid
CID 170976729
tert-butyl 4-[2-(ethylamino)ethyl]piperazine-1-carboxylate
CID 107243537
tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate;oxalic acid
CID 134129754
tert-butyl 4-ethylpiperazine-1-carboxylate
CID 21224793
tert-butyl 4-(5-hydroxypentyl)piperazine-1-carboxylate
CID 82123975
tert-butyl 4-(2-methylsulfonylethyl)piperazine-1-carboxylate
CID 66649624
tert-butyl 4-(6-aminohexyl)piperazine-1-carboxylate
CID 171785165

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-bromo-4-oxobutyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-bromo-4-oxobutyl)piperazine-1-carboxylate (CID 175042530) is tert-butyl 4-(3-bromo-4-oxobutyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-bromo-4-oxobutyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-bromo-4-oxobutyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCC(Br)C=O)CC1.
What is the InChIKey of tert-butyl 4-(3-bromo-4-oxobutyl)piperazine-1-carboxylate?
The InChIKey is RIFCKBLHSPVIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrN2O3/c1-13(2,3)19-12(18)16-8-6-15(7-9-16)5-4-11(14)10-17/h10-11H,4-9H2,1-3H3.
What are the key properties of tert-butyl 4-(3-bromo-4-oxobutyl)piperazine-1-carboxylate?
tert-butyl 4-(3-bromo-4-oxobutyl)piperazine-1-carboxylate has a molecular weight of 335.24 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-bromo-4-oxobutyl)piperazine-1-carboxylate is sourced from PubChem (CID 175042530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).