tert-butyl 4-[3-(3-bromophenoxy)propyl]piperazine-1-carboxylate

C18H27BrN2O3 — CID 91759017

IUPACtert-butyl 4-[3-(3-bromophenoxy)propyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCOc2cccc(Br)c2)CC1
InChIInChI=1S/C18H27BrN2O3/c1-18(2,3)24-17(22)21-11-9-20(10-12-21)8-5-13-23-16-7-4-6-15(19)14-16/h4,6-7,14H,5,8-13H2,1-3H3
InChIKeyBJTRHXIZMLHKFU-UHFFFAOYSA-N
MW399.33 g/mol
LogP3.77
Rot. Bonds5

About tert-butyl 4-[3-(3-bromophenoxy)propyl]piperazine-1-carboxylate

tert-butyl 4-[3-(3-bromophenoxy)propyl]piperazine-1-carboxylate (PubChem CID 91759017) has the molecular formula C18H27BrN2O3 and a molecular weight of 399.33 g/mol. Its IUPAC name is tert-butyl 4-[3-(3-bromophenoxy)propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(3-bromophenoxy)propyl]piperazine-1-carboxylate
PubChem CID91759017
Molecular FormulaC18H27BrN2O3
Molecular Weight399.33 g/mol
Exact Mass398.12
IUPAC Nametert-butyl 4-[3-(3-bromophenoxy)propyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCOc2cccc(Br)c2)CC1
InChIInChI=1S/C18H27BrN2O3/c1-18(2,3)24-17(22)21-11-9-20(10-12-21)8-5-13-23-16-7-4-6-15(19)14-16/h4,6-7,14H,5,8-13H2,1-3H3
InChIKeyBJTRHXIZMLHKFU-UHFFFAOYSA-N
XLogP3.77
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.33
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[4-(3-nitrophenoxy)butyl]piperazine-1-carboxylate
CID 141284762
tert-butyl 4-[2-[3-(2-bromo-4-methoxycarbonylphenoxy)phenoxy]ethyl]piperazine-1-carboxylate
CID 171082680
1-[4-(3-bromophenoxy)butyl]piperidine
CID 2297384
4-(3-bromophenoxy)-1-(4-ethylpiperazin-1-yl)butan-1-one
CID 112760030
tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate
CID 15946517
tert-butyl 4-[2-(4-benzoylphenoxy)ethyl]piperazine-1-carboxylate
CID 59373082
tert-butyl N-[3-(3-bromophenoxy)propyl]carbamate
CID 68922177
tert-butyl 4-[5-[6-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propoxy]quinolin-4-yl]-5-oxopentyl]piperazine-1-carboxylate
CID 168724013
tert-butyl 4-[2-[4-(hydroxymethyl)phenoxy]ethyl]piperazine-1-carboxylate
CID 164578198
tert-butyl 4-[3-[3-fluoro-4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]piperazine-1-carboxylate
CID 18540190
tert-butyl 4-[3-[[2-(3-methoxyphenyl)acetyl]amino]propyl]piperazine-1-carboxylate
CID 47038596
tert-butyl 4-[(3-bromophenyl)methylcarbamoyl]piperazine-1-carboxylate
CID 60601996

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(3-bromophenoxy)propyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(3-bromophenoxy)propyl]piperazine-1-carboxylate (CID 91759017) is tert-butyl 4-[3-(3-bromophenoxy)propyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(3-bromophenoxy)propyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(3-bromophenoxy)propyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCCOc2cccc(Br)c2)CC1.
What is the InChIKey of tert-butyl 4-[3-(3-bromophenoxy)propyl]piperazine-1-carboxylate?
The InChIKey is BJTRHXIZMLHKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN2O3/c1-18(2,3)24-17(22)21-11-9-20(10-12-21)8-5-13-23-16-7-4-6-15(19)14-16/h4,6-7,14H,5,8-13H2,1-3H3.
What are the key properties of tert-butyl 4-[3-(3-bromophenoxy)propyl]piperazine-1-carboxylate?
tert-butyl 4-[3-(3-bromophenoxy)propyl]piperazine-1-carboxylate has a molecular weight of 399.33 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(3-bromophenoxy)propyl]piperazine-1-carboxylate is sourced from PubChem (CID 91759017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).