tert-butyl 4-(3-bromo-2-chloro-5-fluorobenzoyl)-3-methylpiperazine-1-carboxylate

C17H21BrClFN2O3 — CID 171921528

IUPACtert-butyl 4-(3-bromo-2-chloro-5-fluorobenzoyl)-3-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1C(=O)c1cc(F)cc(Br)c1Cl
InChIInChI=1S/C17H21BrClFN2O3/c1-10-9-21(16(24)25-17(2,3)4)5-6-22(10)15(23)12-7-11(20)8-13(18)14(12)19/h7-8,10H,5-6,9H2,1-4H3
InChIKeyJUMUZCZRZDXJCC-UHFFFAOYSA-N
MW435.72 g/mol
LogP4.32
Rot. Bonds1

About tert-butyl 4-(3-bromo-2-chloro-5-fluorobenzoyl)-3-methylpiperazine-1-carboxylate

tert-butyl 4-(3-bromo-2-chloro-5-fluorobenzoyl)-3-methylpiperazine-1-carboxylate (PubChem CID 171921528) has the molecular formula C17H21BrClFN2O3 and a molecular weight of 435.72 g/mol. Its IUPAC name is tert-butyl 4-(3-bromo-2-chloro-5-fluorobenzoyl)-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-bromo-2-chloro-5-fluorobenzoyl)-3-methylpiperazine-1-carboxylate
PubChem CID171921528
Molecular FormulaC17H21BrClFN2O3
Molecular Weight435.72 g/mol
Exact Mass434.04
IUPAC Nametert-butyl 4-(3-bromo-2-chloro-5-fluorobenzoyl)-3-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1C(=O)c1cc(F)cc(Br)c1Cl
InChIInChI=1S/C17H21BrClFN2O3/c1-10-9-21(16(24)25-17(2,3)4)5-6-22(10)15(23)12-7-11(20)8-13(18)14(12)19/h7-8,10H,5-6,9H2,1-4H3
InChIKeyJUMUZCZRZDXJCC-UHFFFAOYSA-N
XLogP4.32
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.72
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-4-(4-bromo-2-chloro-5-fluorobenzoyl)-2-methylpiperazine-1-carboxylate
CID 176730218
tert-butyl 4-(2-fluoro-5-hydroxy-4-methylbenzoyl)-3-methylpiperazine-1-carboxylate
CID 171906086
tert-butyl 4-(2-bromo-4-nitrobenzoyl)-3-methylpiperazine-1-carboxylate
CID 170995570
tert-butyl (2S)-4-(4-bromo-2,3-difluorobenzoyl)-2-methylpiperazine-1-carboxylate
CID 168511291
tert-butyl (2S)-4-(2-bromo-4-methylbenzoyl)-2-methylpiperazine-1-carboxylate
CID 168509848
tert-butyl (2R)-4-(3-bromo-5-fluoro-4-methylbenzoyl)-2-methylpiperazine-1-carboxylate
CID 176513331
5-bromo-6-chloropyridine-3-carboxylic acid;tert-butyl (3S)-4-(5-bromo-6-chloropyridine-3-carbonyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate
CID 159017374
tert-butyl 3-methyl-4-(2-methyl-5-methylsulfonylbenzoyl)piperazine-1-carboxylate
CID 71163870
tert-butyl 4-(4-aminobenzoyl)-3-methylpiperazine-1-carboxylate
CID 168509862
tert-butyl (3S)-4-(4-bromo-5-chloro-2-fluoro-3-sulfanylbenzoyl)-3-(2-hydroxyethyl)piperazine-1-carboxylate
CID 163391707
tert-butyl (3S)-4-(4-ethenyl-2-fluoro-6-methylbenzoyl)-3-methylpiperazine-1-carboxylate
CID 171037729
tert-butyl 4-[(4-bromo-3-fluoro-2-methylphenyl)carbamoyl]-3-methylpiperazine-1-carboxylate
CID 171906320

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-bromo-2-chloro-5-fluorobenzoyl)-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-bromo-2-chloro-5-fluorobenzoyl)-3-methylpiperazine-1-carboxylate (CID 171921528) is tert-butyl 4-(3-bromo-2-chloro-5-fluorobenzoyl)-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-bromo-2-chloro-5-fluorobenzoyl)-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-bromo-2-chloro-5-fluorobenzoyl)-3-methylpiperazine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)CCN1C(=O)c1cc(F)cc(Br)c1Cl.
What is the InChIKey of tert-butyl 4-(3-bromo-2-chloro-5-fluorobenzoyl)-3-methylpiperazine-1-carboxylate?
The InChIKey is JUMUZCZRZDXJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrClFN2O3/c1-10-9-21(16(24)25-17(2,3)4)5-6-22(10)15(23)12-7-11(20)8-13(18)14(12)19/h7-8,10H,5-6,9H2,1-4H3.
What are the key properties of tert-butyl 4-(3-bromo-2-chloro-5-fluorobenzoyl)-3-methylpiperazine-1-carboxylate?
tert-butyl 4-(3-bromo-2-chloro-5-fluorobenzoyl)-3-methylpiperazine-1-carboxylate has a molecular weight of 435.72 g/mol, XLogP of 4.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-bromo-2-chloro-5-fluorobenzoyl)-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 171921528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).