tert-butyl 4-[3-bromo-4-chloro-5-(ethylperoxymethyl)phenyl]piperazine-1-carboxylate

C18H26BrClN2O4 — CID 20680470

IUPACtert-butyl 4-[3-bromo-4-chloro-5-(ethylperoxymethyl)phenyl]piperazine-1-carboxylate
SMILESCCOOCc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)cc(Br)c1Cl
InChIInChI=1S/C18H26BrClN2O4/c1-5-24-25-12-13-10-14(11-15(19)16(13)20)21-6-8-22(9-7-21)17(23)26-18(2,3)4/h10-11H,5-9,12H2,1-4H3
InChIKeyNBEVACGJYKZPSF-UHFFFAOYSA-N
MW449.77 g/mol
LogP4.63
Rot. Bonds5

About tert-butyl 4-[3-bromo-4-chloro-5-(ethylperoxymethyl)phenyl]piperazine-1-carboxylate

tert-butyl 4-[3-bromo-4-chloro-5-(ethylperoxymethyl)phenyl]piperazine-1-carboxylate (PubChem CID 20680470) has the molecular formula C18H26BrClN2O4 and a molecular weight of 449.77 g/mol. Its IUPAC name is tert-butyl 4-[3-bromo-4-chloro-5-(ethylperoxymethyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-bromo-4-chloro-5-(ethylperoxymethyl)phenyl]piperazine-1-carboxylate
PubChem CID20680470
Molecular FormulaC18H26BrClN2O4
Molecular Weight449.77 g/mol
Exact Mass448.08
IUPAC Nametert-butyl 4-[3-bromo-4-chloro-5-(ethylperoxymethyl)phenyl]piperazine-1-carboxylate
SMILESCCOOCc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)cc(Br)c1Cl
InChIInChI=1S/C18H26BrClN2O4/c1-5-24-25-12-13-10-14(11-15(19)16(13)20)21-6-8-22(9-7-21)17(23)26-18(2,3)4/h10-11H,5-9,12H2,1-4H3
InChIKeyNBEVACGJYKZPSF-UHFFFAOYSA-N
XLogP4.63
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.77
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(3-bromo-4-chloro-5-ethoxycarbonylphenyl)piperazine-1-carboxylate
CID 15907526
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 4-[3-(aminomethyl)-5-bromophenyl]piperazine-1-carboxylate
CID 102814349
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl 4-(4-bromo-3-fluorophenyl)piperazine-1-carboxylate
CID 67388604
tert-butyl 4-[3-bromo-4-(1-hydroxyethenyl)phenyl]piperazine-1-carboxylate
CID 142407629
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-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632
tert-butyl 4-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate
CID 134481570
tert-butyl 4-[3-(bromomethyl)phenyl]piperazine-1-carboxylate
CID 118989347
tert-butyl 4-(2-chloro-6-methoxycarbonyl-4-pyridinyl)piperazine-1-carboxylate
CID 178116339

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-bromo-4-chloro-5-(ethylperoxymethyl)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-bromo-4-chloro-5-(ethylperoxymethyl)phenyl]piperazine-1-carboxylate (CID 20680470) is tert-butyl 4-[3-bromo-4-chloro-5-(ethylperoxymethyl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-bromo-4-chloro-5-(ethylperoxymethyl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-bromo-4-chloro-5-(ethylperoxymethyl)phenyl]piperazine-1-carboxylate is CCOOCc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)cc(Br)c1Cl.
What is the InChIKey of tert-butyl 4-[3-bromo-4-chloro-5-(ethylperoxymethyl)phenyl]piperazine-1-carboxylate?
The InChIKey is NBEVACGJYKZPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrClN2O4/c1-5-24-25-12-13-10-14(11-15(19)16(13)20)21-6-8-22(9-7-21)17(23)26-18(2,3)4/h10-11H,5-9,12H2,1-4H3.
What are the key properties of tert-butyl 4-[3-bromo-4-chloro-5-(ethylperoxymethyl)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[3-bromo-4-chloro-5-(ethylperoxymethyl)phenyl]piperazine-1-carboxylate has a molecular weight of 449.77 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-bromo-4-chloro-5-(ethylperoxymethyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 20680470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).