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

C17H21BrClFN2O3 — CID 176730218

IUPACtert-butyl (2R)-4-(4-bromo-2-chloro-5-fluorobenzoyl)-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)c2cc(F)c(Br)cc2Cl)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H21BrClFN2O3/c1-10-9-21(5-6-22(10)16(24)25-17(2,3)4)15(23)11-7-14(20)12(18)8-13(11)19/h7-8,10H,5-6,9H2,1-4H3/t10-/m1/s1
InChIKeyRCXKKYRTJTUBFM-SNVBAGLBSA-N
MW435.72 g/mol
LogP4.32
Rot. Bonds1

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

tert-butyl (2R)-4-(4-bromo-2-chloro-5-fluorobenzoyl)-2-methylpiperazine-1-carboxylate (PubChem CID 176730218) has the molecular formula C17H21BrClFN2O3 and a molecular weight of 435.72 g/mol. Its IUPAC name is tert-butyl (2R)-4-(4-bromo-2-chloro-5-fluorobenzoyl)-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-(4-bromo-2-chloro-5-fluorobenzoyl)-2-methylpiperazine-1-carboxylate
PubChem CID176730218
Molecular FormulaC17H21BrClFN2O3
Molecular Weight435.72 g/mol
Exact Mass434.04
IUPAC Nametert-butyl (2R)-4-(4-bromo-2-chloro-5-fluorobenzoyl)-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)c2cc(F)c(Br)cc2Cl)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H21BrClFN2O3/c1-10-9-21(5-6-22(10)16(24)25-17(2,3)4)15(23)11-7-14(20)12(18)8-13(11)19/h7-8,10H,5-6,9H2,1-4H3/t10-/m1/s1
InChIKeyRCXKKYRTJTUBFM-SNVBAGLBSA-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 (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
tert-butyl 4-(3-bromo-2-chloro-5-fluorobenzoyl)-3-methylpiperazine-1-carboxylate
CID 171921528
tert-butyl (2R)-4-(4-bromo-2,5-difluorophenyl)-2-methylpiperazine-1-carboxylate
CID 178100462
tert-butyl (2R)-4-(3,4-dichlorobenzoyl)-2-methylpiperazine-1-carboxylate
CID 95777639
tert-butyl (2S)-4-[2-(4-bromo-3-fluorophenyl)acetyl]-2-methylpiperazine-1-carboxylate
CID 176515872
(4-bromo-2-chloro-5-fluorophenyl)-(3-methylpiperazin-1-yl)methanone
CID 176730225
(4-bromo-2-chloro-5-fluorophenyl)-[(3S)-3-fluoropyrrolidin-1-yl]methanone
CID 176730179
tert-butyl (2R)-4-(2-chloropyridine-3-carbonyl)-2-methylpiperazine-1-carboxylate
CID 86331566
tert-butyl 4-[3-bromo-4-(trifluoromethyl)benzoyl]-2-methylpiperazine-1-carboxylate
CID 176508171
tert-butyl (2S)-4-[4-bromo-3-(difluoromethyl)benzoyl]-2-methylpiperazine-1-carboxylate
CID 170918959

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-(4-bromo-2-chloro-5-fluorobenzoyl)-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-(4-bromo-2-chloro-5-fluorobenzoyl)-2-methylpiperazine-1-carboxylate (CID 176730218) is tert-butyl (2R)-4-(4-bromo-2-chloro-5-fluorobenzoyl)-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-(4-bromo-2-chloro-5-fluorobenzoyl)-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-(4-bromo-2-chloro-5-fluorobenzoyl)-2-methylpiperazine-1-carboxylate is C[C@@H]1CN(C(=O)c2cc(F)c(Br)cc2Cl)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-4-(4-bromo-2-chloro-5-fluorobenzoyl)-2-methylpiperazine-1-carboxylate?
The InChIKey is RCXKKYRTJTUBFM-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H21BrClFN2O3/c1-10-9-21(5-6-22(10)16(24)25-17(2,3)4)15(23)11-7-14(20)12(18)8-13(11)19/h7-8,10H,5-6,9H2,1-4H3/t10-/m1/s1.
What are the key properties of tert-butyl (2R)-4-(4-bromo-2-chloro-5-fluorobenzoyl)-2-methylpiperazine-1-carboxylate?
tert-butyl (2R)-4-(4-bromo-2-chloro-5-fluorobenzoyl)-2-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 (2R)-4-(4-bromo-2-chloro-5-fluorobenzoyl)-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 176730218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).