tert-butyl 4-(3-bromo-4-chloro-5-ethoxycarbonylphenyl)piperazine-1-carboxylate

C18H24BrClN2O4 — CID 15907526

IUPACtert-butyl 4-(3-bromo-4-chloro-5-ethoxycarbonylphenyl)piperazine-1-carboxylate
SMILESCCOC(=O)c1cc(N2CCN(C(=O)OC(C)(C)C)CC2)cc(Br)c1Cl
InChIInChI=1S/C18H24BrClN2O4/c1-5-25-16(23)13-10-12(11-14(19)15(13)20)21-6-8-22(9-7-21)17(24)26-18(2,3)4/h10-11H,5-9H2,1-4H3
InChIKeyPOVJNSMAAZDTAI-UHFFFAOYSA-N
MW447.76 g/mol
LogP4.34
Rot. Bonds3

About tert-butyl 4-(3-bromo-4-chloro-5-ethoxycarbonylphenyl)piperazine-1-carboxylate

tert-butyl 4-(3-bromo-4-chloro-5-ethoxycarbonylphenyl)piperazine-1-carboxylate (PubChem CID 15907526) has the molecular formula C18H24BrClN2O4 and a molecular weight of 447.76 g/mol. Its IUPAC name is tert-butyl 4-(3-bromo-4-chloro-5-ethoxycarbonylphenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-bromo-4-chloro-5-ethoxycarbonylphenyl)piperazine-1-carboxylate
PubChem CID15907526
Molecular FormulaC18H24BrClN2O4
Molecular Weight447.76 g/mol
Exact Mass446.06
IUPAC Nametert-butyl 4-(3-bromo-4-chloro-5-ethoxycarbonylphenyl)piperazine-1-carboxylate
SMILESCCOC(=O)c1cc(N2CCN(C(=O)OC(C)(C)C)CC2)cc(Br)c1Cl
InChIInChI=1S/C18H24BrClN2O4/c1-5-25-16(23)13-10-12(11-14(19)15(13)20)21-6-8-22(9-7-21)17(24)26-18(2,3)4/h10-11H,5-9H2,1-4H3
InChIKeyPOVJNSMAAZDTAI-UHFFFAOYSA-N
XLogP4.34
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.76
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-bromo-2-chloro-5-piperazin-1-ylbenzoate
CID 15907525
tert-butyl 4-[3-bromo-4-chloro-5-(ethylperoxymethyl)phenyl]piperazine-1-carboxylate
CID 20680470
tert-butyl 4-(6-chloro-3-ethoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate
CID 58229542
tert-butyl 4-(3-ethoxycarbonyl-1-benzofuran-6-yl)piperazine-1-carboxylate
CID 177180159
tert-butyl 4-(4-bromo-2-ethoxycarbonyl-6-nitrophenyl)piperazine-1-carboxylate
CID 67550719
2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 36995546
tert-butyl 4-[3-(aminomethyl)-5-bromophenyl]piperazine-1-carboxylate
CID 102814349
ethyl 4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate
CID 46739184
tert-butyl 4-[3-bromo-4-(1-hydroxyethenyl)phenyl]piperazine-1-carboxylate
CID 142407629
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 4-(5-chloro-3-ethoxycarbonylthiophen-2-yl)piperidine-1-carboxylate
CID 178075880

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-bromo-4-chloro-5-ethoxycarbonylphenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-bromo-4-chloro-5-ethoxycarbonylphenyl)piperazine-1-carboxylate (CID 15907526) is tert-butyl 4-(3-bromo-4-chloro-5-ethoxycarbonylphenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-bromo-4-chloro-5-ethoxycarbonylphenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-bromo-4-chloro-5-ethoxycarbonylphenyl)piperazine-1-carboxylate is CCOC(=O)c1cc(N2CCN(C(=O)OC(C)(C)C)CC2)cc(Br)c1Cl.
What is the InChIKey of tert-butyl 4-(3-bromo-4-chloro-5-ethoxycarbonylphenyl)piperazine-1-carboxylate?
The InChIKey is POVJNSMAAZDTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrClN2O4/c1-5-25-16(23)13-10-12(11-14(19)15(13)20)21-6-8-22(9-7-21)17(24)26-18(2,3)4/h10-11H,5-9H2,1-4H3.
What are the key properties of tert-butyl 4-(3-bromo-4-chloro-5-ethoxycarbonylphenyl)piperazine-1-carboxylate?
tert-butyl 4-(3-bromo-4-chloro-5-ethoxycarbonylphenyl)piperazine-1-carboxylate has a molecular weight of 447.76 g/mol, XLogP of 4.34, 3 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-ethoxycarbonylphenyl)piperazine-1-carboxylate is sourced from PubChem (CID 15907526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).