tert-butyl 4-[1-(2-bromophenyl)ethyl]piperazine-1-carboxylate

C17H25BrN2O2 — CID 169409829

IUPACtert-butyl 4-[1-(2-bromophenyl)ethyl]piperazine-1-carboxylate
SMILESCC(c1ccccc1Br)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H25BrN2O2/c1-13(14-7-5-6-8-15(14)18)19-9-11-20(12-10-19)16(21)22-17(2,3)4/h5-8,13H,9-12H2,1-4H3
InChIKeyBIJPRQMHRCLIEP-UHFFFAOYSA-N
MW369.30 g/mol
LogP4.06
Rot. Bonds2

About tert-butyl 4-[1-(2-bromophenyl)ethyl]piperazine-1-carboxylate

tert-butyl 4-[1-(2-bromophenyl)ethyl]piperazine-1-carboxylate (PubChem CID 169409829) has the molecular formula C17H25BrN2O2 and a molecular weight of 369.30 g/mol. Its IUPAC name is tert-butyl 4-[1-(2-bromophenyl)ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(2-bromophenyl)ethyl]piperazine-1-carboxylate
PubChem CID169409829
Molecular FormulaC17H25BrN2O2
Molecular Weight369.30 g/mol
Exact Mass368.11
IUPAC Nametert-butyl 4-[1-(2-bromophenyl)ethyl]piperazine-1-carboxylate
SMILESCC(c1ccccc1Br)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H25BrN2O2/c1-13(14-7-5-6-8-15(14)18)19-9-11-20(12-10-19)16(21)22-17(2,3)4/h5-8,13H,9-12H2,1-4H3
InChIKeyBIJPRQMHRCLIEP-UHFFFAOYSA-N
XLogP4.06
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.30
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[2-amino-1-(2-bromophenyl)ethyl]piperazine-1-carboxylate
CID 104933462
tert-butyl 4-[[(1S)-1-(2-bromophenyl)ethyl]amino]azepane-1-carboxylate
CID 113361622
tert-butyl 4-(1-thiophen-2-ylethyl)piperazine-1-carboxylate
CID 71633459
tert-butyl 4-[(1R)-1-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate
CID 97175641
tert-butyl 4-[2-[(1S)-1-aminoethyl]phenyl]piperazine-1-carboxylate
CID 67625337
tert-butyl 4-(2-bromophenyl)sulfonylpiperazine-1-carboxylate
CID 46743486
2-(2-fluorophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
CID 2762218
4-O-[(2-bromophenyl)-hydroxymethyl] 1-O-tert-butyl 4-ethylpiperidine-1,4-dicarboxylate
CID 155385231
tert-butyl 4-[1-(4-chlorophenyl)ethyl]piperazine-1-carboxylate;formonitrile
CID 142156796
tert-butyl 3-[[(1R)-1-(2-bromophenyl)ethyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 113263414
tert-butyl 4-[1-(3-chloro-2-pyridinyl)ethyl]piperazine-1-carboxylate
CID 77441244
tert-butyl 4-(3-bromo-2-fluorophenyl)piperazine-1-carboxylate
CID 170163901

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(2-bromophenyl)ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(2-bromophenyl)ethyl]piperazine-1-carboxylate (CID 169409829) is tert-butyl 4-[1-(2-bromophenyl)ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(2-bromophenyl)ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(2-bromophenyl)ethyl]piperazine-1-carboxylate is CC(c1ccccc1Br)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[1-(2-bromophenyl)ethyl]piperazine-1-carboxylate?
The InChIKey is BIJPRQMHRCLIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O2/c1-13(14-7-5-6-8-15(14)18)19-9-11-20(12-10-19)16(21)22-17(2,3)4/h5-8,13H,9-12H2,1-4H3.
What are the key properties of tert-butyl 4-[1-(2-bromophenyl)ethyl]piperazine-1-carboxylate?
tert-butyl 4-[1-(2-bromophenyl)ethyl]piperazine-1-carboxylate has a molecular weight of 369.30 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(2-bromophenyl)ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 169409829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).