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

C17H24BrN3O3 — CID 54156094

IUPACtert-butyl 4-[(2-bromophenyl)methylcarbamoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)NCc2ccccc2Br)CC1
InChIInChI=1S/C17H24BrN3O3/c1-17(2,3)24-16(23)21-10-8-20(9-11-21)15(22)19-12-13-6-4-5-7-14(13)18/h4-7H,8-12H2,1-3H3,(H,19,22)
InChIKeyOLDMAJDGLHGOGN-UHFFFAOYSA-N
MW398.30 g/mol
LogP3.21
Rot. Bonds2

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

tert-butyl 4-[(2-bromophenyl)methylcarbamoyl]piperazine-1-carboxylate (PubChem CID 54156094) has the molecular formula C17H24BrN3O3 and a molecular weight of 398.30 g/mol. Its IUPAC name is tert-butyl 4-[(2-bromophenyl)methylcarbamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-bromophenyl)methylcarbamoyl]piperazine-1-carboxylate
PubChem CID54156094
Molecular FormulaC17H24BrN3O3
Molecular Weight398.30 g/mol
Exact Mass397.10
IUPAC Nametert-butyl 4-[(2-bromophenyl)methylcarbamoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)NCc2ccccc2Br)CC1
InChIInChI=1S/C17H24BrN3O3/c1-17(2,3)24-16(23)21-10-8-20(9-11-21)15(22)19-12-13-6-4-5-7-14(13)18/h4-7H,8-12H2,1-3H3,(H,19,22)
InChIKeyOLDMAJDGLHGOGN-UHFFFAOYSA-N
XLogP3.21
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-[(2-bromophenyl)methylcarbamoyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[(3-bromophenyl)methylcarbamoyl]piperazine-1-carboxylate
CID 60601996
N-[(2-bromophenyl)methyl]piperazine-1-carboxamide
CID 83559377
tert-butyl 4-[2-(2-chlorophenyl)ethylcarbamoyl]piperazine-1-carboxylate
CID 108900441
tert-butyl 4-(furan-2-ylmethylcarbamoyl)piperazine-1-carboxylate
CID 127575362
methyl 4-[2-(2-bromophenyl)ethylcarbamoyl]piperazine-1-carboxylate
CID 49132987
tert-butyl 2-[(2-bromophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 69248323
ethyl 4-[2-(2-bromophenyl)ethylcarbamoyl]piperazine-1-carboxylate
CID 49132871
tert-butyl 4-(2-bromophenyl)sulfonylpiperazine-1-carboxylate
CID 46743486
tert-butyl 4-[1-(2-bromophenyl)ethyl]piperazine-1-carboxylate
CID 169409829
tert-butyl (2R)-2-[[(2-bromophenyl)methylamino]methyl]piperidine-1-carboxylate
CID 97056784
tert-butyl (3S)-3-[2-(2-bromophenyl)ethylamino]piperidine-1-carboxylate
CID 97056740
N-[(2-bromophenyl)methyl]-4-hydroxy-4-[(2-methylpropan-2-yl)oxy]butanamide
CID 91477967

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-bromophenyl)methylcarbamoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-bromophenyl)methylcarbamoyl]piperazine-1-carboxylate (CID 54156094) is tert-butyl 4-[(2-bromophenyl)methylcarbamoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-bromophenyl)methylcarbamoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-bromophenyl)methylcarbamoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)NCc2ccccc2Br)CC1.
What is the InChIKey of tert-butyl 4-[(2-bromophenyl)methylcarbamoyl]piperazine-1-carboxylate?
The InChIKey is OLDMAJDGLHGOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN3O3/c1-17(2,3)24-16(23)21-10-8-20(9-11-21)15(22)19-12-13-6-4-5-7-14(13)18/h4-7H,8-12H2,1-3H3,(H,19,22).
What are the key properties of tert-butyl 4-[(2-bromophenyl)methylcarbamoyl]piperazine-1-carboxylate?
tert-butyl 4-[(2-bromophenyl)methylcarbamoyl]piperazine-1-carboxylate has a molecular weight of 398.30 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-bromophenyl)methylcarbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 54156094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).