tert-butyl 4-[2-(2-bromo-5-methoxyphenyl)ethyl]piperazine-1-carboxylate

C18H27BrN2O3 — CID 171934532

IUPACtert-butyl 4-[2-(2-bromo-5-methoxyphenyl)ethyl]piperazine-1-carboxylate
SMILESCOc1ccc(Br)c(CCN2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C18H27BrN2O3/c1-18(2,3)24-17(22)21-11-9-20(10-12-21)8-7-14-13-15(23-4)5-6-16(14)19/h5-6,13H,7-12H2,1-4H3
InChIKeyMFJSTLNEFFTPFX-UHFFFAOYSA-N
MW399.33 g/mol
LogP3.55
Rot. Bonds4

About tert-butyl 4-[2-(2-bromo-5-methoxyphenyl)ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-(2-bromo-5-methoxyphenyl)ethyl]piperazine-1-carboxylate (PubChem CID 171934532) has the molecular formula C18H27BrN2O3 and a molecular weight of 399.33 g/mol. Its IUPAC name is tert-butyl 4-[2-(2-bromo-5-methoxyphenyl)ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(2-bromo-5-methoxyphenyl)ethyl]piperazine-1-carboxylate
PubChem CID171934532
Molecular FormulaC18H27BrN2O3
Molecular Weight399.33 g/mol
Exact Mass398.12
IUPAC Nametert-butyl 4-[2-(2-bromo-5-methoxyphenyl)ethyl]piperazine-1-carboxylate
SMILESCOc1ccc(Br)c(CCN2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C18H27BrN2O3/c1-18(2,3)24-17(22)21-11-9-20(10-12-21)8-7-14-13-15(23-4)5-6-16(14)19/h5-6,13H,7-12H2,1-4H3
InChIKeyMFJSTLNEFFTPFX-UHFFFAOYSA-N
XLogP3.55
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.33
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane-1-carboxylate
CID 78903599
tert-butyl 4-[2-(3-bromo-4-chlorophenyl)ethyl]piperazine-1-carboxylate
CID 135387519
3-[(2-bromo-5-methoxyphenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 113241112
tert-butyl 4-[(2-bromo-4-ethoxyphenyl)methyl]piperazine-1-carboxylate
CID 172647948
tert-butyl 4-[3-[[2-(3-methoxyphenyl)acetyl]amino]propyl]piperazine-1-carboxylate
CID 47038596
tert-butyl 4-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]ethyl]piperazine-1-carboxylate
CID 171115659
tert-butyl 4-[2-(4-methyl-3-pyridinyl)ethyl]piperazine-1-carboxylate
CID 172908006
tert-butyl 4-[3-[(4-methoxybenzoyl)amino]propyl]piperazine-1-carboxylate
CID 47038372
tert-butyl 4-(2,5-dimethoxyphenyl)piperazine-1-carboxylate
CID 113077843
tert-butyl 4-(2-pyridin-4-ylethyl)piperazine-1-carboxylate
CID 22321631
1-[2-(2-bromo-5-methoxyphenyl)ethyl]-3,3-difluoropiperidine
CID 171934527
tert-butyl 4-[2-(4-pyrrolidin-1-ylphenyl)ethyl]piperazine-1-carboxylate
CID 168514165

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2-bromo-5-methoxyphenyl)ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(2-bromo-5-methoxyphenyl)ethyl]piperazine-1-carboxylate (CID 171934532) is tert-butyl 4-[2-(2-bromo-5-methoxyphenyl)ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(2-bromo-5-methoxyphenyl)ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(2-bromo-5-methoxyphenyl)ethyl]piperazine-1-carboxylate is COc1ccc(Br)c(CCN2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-[2-(2-bromo-5-methoxyphenyl)ethyl]piperazine-1-carboxylate?
The InChIKey is MFJSTLNEFFTPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN2O3/c1-18(2,3)24-17(22)21-11-9-20(10-12-21)8-7-14-13-15(23-4)5-6-16(14)19/h5-6,13H,7-12H2,1-4H3.
What are the key properties of tert-butyl 4-[2-(2-bromo-5-methoxyphenyl)ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(2-bromo-5-methoxyphenyl)ethyl]piperazine-1-carboxylate has a molecular weight of 399.33 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(2-bromo-5-methoxyphenyl)ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 171934532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).