tert-butyl (2R,3R)-4-acetyl-3-(3-bromo-5-chloro-2-fluorophenyl)-2-methylpiperazine-1-carboxylate

C18H23BrClFN2O3 — CID 176590715

IUPACtert-butyl (2R,3R)-4-acetyl-3-(3-bromo-5-chloro-2-fluorophenyl)-2-methylpiperazine-1-carboxylate
SMILESCC(=O)N1CCN(C(=O)OC(C)(C)C)[C@H](C)[C@H]1c1cc(Cl)cc(Br)c1F
InChIInChI=1S/C18H23BrClFN2O3/c1-10-16(13-8-12(20)9-14(19)15(13)21)23(11(2)24)7-6-22(10)17(25)26-18(3,4)5/h8-10,16H,6-7H2,1-5H3/t10-,16+/m1/s1
InChIKeyFKDFUAFTQKPUDY-HWPZZCPQSA-N
MW449.75 g/mol
LogP4.77
Rot. Bonds1

About tert-butyl (2R,3R)-4-acetyl-3-(3-bromo-5-chloro-2-fluorophenyl)-2-methylpiperazine-1-carboxylate

tert-butyl (2R,3R)-4-acetyl-3-(3-bromo-5-chloro-2-fluorophenyl)-2-methylpiperazine-1-carboxylate (PubChem CID 176590715) has the molecular formula C18H23BrClFN2O3 and a molecular weight of 449.75 g/mol. Its IUPAC name is tert-butyl (2R,3R)-4-acetyl-3-(3-bromo-5-chloro-2-fluorophenyl)-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3R)-4-acetyl-3-(3-bromo-5-chloro-2-fluorophenyl)-2-methylpiperazine-1-carboxylate
PubChem CID176590715
Molecular FormulaC18H23BrClFN2O3
Molecular Weight449.75 g/mol
Exact Mass448.06
IUPAC Nametert-butyl (2R,3R)-4-acetyl-3-(3-bromo-5-chloro-2-fluorophenyl)-2-methylpiperazine-1-carboxylate
SMILESCC(=O)N1CCN(C(=O)OC(C)(C)C)[C@H](C)[C@H]1c1cc(Cl)cc(Br)c1F
InChIInChI=1S/C18H23BrClFN2O3/c1-10-16(13-8-12(20)9-14(19)15(13)21)23(11(2)24)7-6-22(10)17(25)26-18(3,4)5/h8-10,16H,6-7H2,1-5H3/t10-,16+/m1/s1
InChIKeyFKDFUAFTQKPUDY-HWPZZCPQSA-N
XLogP4.77
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.75
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze tert-butyl (2R,3R)-4-acetyl-3-(3-bromo-5-chloro-2-fluorophenyl)-2-methylpiperazine-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-bromo-5-fluorobenzyl)piperazine-1-carboxylate
CID 91759014
tert-butyl (2S,4R)-2-[(5-bromo-3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
CID 126653771
tert-butyl (5R)-2-(3-chloro-4-fluorophenyl)-5-methyl-4-(2-methylpropanoyl)piperazine-1-carboxylate
CID 169115371
tert-butyl (2S,5R)-2-(3-chloro-4-fluorophenyl)-5-methyl-4-(2-methylpropanoyl)piperazine-1-carboxylate
CID 169115561
tert-butyl (2R,5R)-2-(3-chloro-4-fluorophenyl)-5-methyl-4-(2-methylpropanoyl)piperazine-1-carboxylate
CID 169752016
Butyl 3-(3-bromo-5-chloro-2-fluorophenyl)piperazine-1-carboxylate
CID 176127154
tert-butyl (2S,3S)-3-(3-bromo-5-chloro-2-fluorophenyl)-2-methylpiperazine-1-carboxylate
CID 176127197
tert-butyl (3R,5R)-3-(3-bromo-5-chloro-2-fluorophenyl)-5-methylpiperazine-1-carboxylate
CID 176127252
Tert-butyl 2-(3-bromo-5-chlorophenyl)-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate
CID 176127361
Tert-butyl 3-(3-bromo-5-chloro-2-fluorophenyl)piperazine-1-carboxylate
CID 176127405
ditert-butyl (2S,3S)-2-(3-bromo-5-chloro-2-fluorophenyl)-3-methylpiperazine-1,4-dicarboxylate
CID 176127407
tert-butyl (3S,5S)-3-(3-bromo-5-chloro-2-fluorophenyl)-5-methylpiperazine-1-carboxylate
CID 176127427

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R)-4-acetyl-3-(3-bromo-5-chloro-2-fluorophenyl)-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3R)-4-acetyl-3-(3-bromo-5-chloro-2-fluorophenyl)-2-methylpiperazine-1-carboxylate (CID 176590715) is tert-butyl (2R,3R)-4-acetyl-3-(3-bromo-5-chloro-2-fluorophenyl)-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3R)-4-acetyl-3-(3-bromo-5-chloro-2-fluorophenyl)-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3R)-4-acetyl-3-(3-bromo-5-chloro-2-fluorophenyl)-2-methylpiperazine-1-carboxylate is CC(=O)N1CCN(C(=O)OC(C)(C)C)[C@H](C)[C@H]1c1cc(Cl)cc(Br)c1F.
What is the InChIKey of tert-butyl (2R,3R)-4-acetyl-3-(3-bromo-5-chloro-2-fluorophenyl)-2-methylpiperazine-1-carboxylate?
The InChIKey is FKDFUAFTQKPUDY-HWPZZCPQSA-N. The full InChI is InChI=1S/C18H23BrClFN2O3/c1-10-16(13-8-12(20)9-14(19)15(13)21)23(11(2)24)7-6-22(10)17(25)26-18(3,4)5/h8-10,16H,6-7H2,1-5H3/t10-,16+/m1/s1.
What are the key properties of tert-butyl (2R,3R)-4-acetyl-3-(3-bromo-5-chloro-2-fluorophenyl)-2-methylpiperazine-1-carboxylate?
tert-butyl (2R,3R)-4-acetyl-3-(3-bromo-5-chloro-2-fluorophenyl)-2-methylpiperazine-1-carboxylate has a molecular weight of 449.75 g/mol, XLogP of 4.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R)-4-acetyl-3-(3-bromo-5-chloro-2-fluorophenyl)-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 176590715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).