tert-butyl 2-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate

C18H25BrN2O4 — CID 175693507

IUPACtert-butyl 2-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate
SMILESCOC(=O)c1ccc(C2CNCCN2C(=O)OC(C)(C)C)cc1CBr
InChIInChI=1S/C18H25BrN2O4/c1-18(2,3)25-17(23)21-8-7-20-11-15(21)12-5-6-14(16(22)24-4)13(9-12)10-19/h5-6,9,15,20H,7-8,10-11H2,1-4H3
InChIKeyBEUVTRKAIHERIW-UHFFFAOYSA-N
MW413.31 g/mol
LogP3.25
Rot. Bonds3

About tert-butyl 2-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate

tert-butyl 2-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate (PubChem CID 175693507) has the molecular formula C18H25BrN2O4 and a molecular weight of 413.31 g/mol. Its IUPAC name is tert-butyl 2-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate
PubChem CID175693507
Molecular FormulaC18H25BrN2O4
Molecular Weight413.31 g/mol
Exact Mass412.10
IUPAC Nametert-butyl 2-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate
SMILESCOC(=O)c1ccc(C2CNCCN2C(=O)OC(C)(C)C)cc1CBr
InChIInChI=1S/C18H25BrN2O4/c1-18(2,3)25-17(23)21-8-7-20-11-15(21)12-5-6-14(16(22)24-4)13(9-12)10-19/h5-6,9,15,20H,7-8,10-11H2,1-4H3
InChIKeyBEUVTRKAIHERIW-UHFFFAOYSA-N
XLogP3.25
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.31
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[3-(bromomethyl)-4-methoxycarbonylphenyl]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 (2S)-2-(4-chlorophenyl)piperazine-1-carboxylate
CID 51556790
methyl 2-(bromomethyl)-4-[(2S)-1-methylpiperidin-2-yl]benzoate
CID 171548811
tert-butyl 2-(3-fluoro-4-phenylphenyl)piperazine-1-carboxylate
CID 174578129
tert-butyl 4-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate
CID 134481570
tert-butyl 4-(2,2-difluoroethyl)-2-(3-hydroxy-4-methoxycarbonylphenyl)piperazine-1-carboxylate
CID 175626264
tert-butyl 2-[4-[[4-(2-hydroxyethoxy)phenyl]carbamoyl]phenyl]piperazine-1-carboxylate
CID 54172501
tert-butyl 5-methoxy-4-[[2-(4-methoxycarbonyl-3-methylphenyl)piperazin-1-yl]methyl]-7-methylindole-1-carboxylate
CID 171840612
tert-butyl (2S)-2-(2-hydroxyethyl)piperazine-1-carboxylate
CID 12046236
tert-butyl 2-(4-amino-2-fluoro-3-methoxyphenyl)piperazine-1-carboxylate
CID 176897650
methyl 2-(bromomethyl)-4-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]benzoate
CID 168992404
tert-butyl 2-(4-bromo-2-nitrophenyl)piperazine-1-carboxylate
CID 90909881
tert-butyl (2R)-2-(4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 11536817

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 2-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate (CID 175693507) is tert-butyl 2-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate is COC(=O)c1ccc(C2CNCCN2C(=O)OC(C)(C)C)cc1CBr.
What is the InChIKey of tert-butyl 2-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate?
The InChIKey is BEUVTRKAIHERIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2O4/c1-18(2,3)25-17(23)21-8-7-20-11-15(21)12-5-6-14(16(22)24-4)13(9-12)10-19/h5-6,9,15,20H,7-8,10-11H2,1-4H3.
What are the key properties of tert-butyl 2-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate?
tert-butyl 2-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate has a molecular weight of 413.31 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate is sourced from PubChem (CID 175693507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).