tert-butyl (2S)-4-(4-bromo-2,3-difluorobenzoyl)-2-methylpiperazine-1-carboxylate

C17H21BrF2N2O3 — CID 168511291

IUPACtert-butyl (2S)-4-(4-bromo-2,3-difluorobenzoyl)-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)c2ccc(Br)c(F)c2F)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H21BrF2N2O3/c1-10-9-21(7-8-22(10)16(24)25-17(2,3)4)15(23)11-5-6-12(18)14(20)13(11)19/h5-6,10H,7-9H2,1-4H3/t10-/m0/s1
InChIKeyYPEZUNCLJWKHKZ-JTQLQIEISA-N
MW419.27 g/mol
LogP3.81
Rot. Bonds1

About tert-butyl (2S)-4-(4-bromo-2,3-difluorobenzoyl)-2-methylpiperazine-1-carboxylate

tert-butyl (2S)-4-(4-bromo-2,3-difluorobenzoyl)-2-methylpiperazine-1-carboxylate (PubChem CID 168511291) has the molecular formula C17H21BrF2N2O3 and a molecular weight of 419.27 g/mol. Its IUPAC name is tert-butyl (2S)-4-(4-bromo-2,3-difluorobenzoyl)-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-(4-bromo-2,3-difluorobenzoyl)-2-methylpiperazine-1-carboxylate
PubChem CID168511291
Molecular FormulaC17H21BrF2N2O3
Molecular Weight419.27 g/mol
Exact Mass418.07
IUPAC Nametert-butyl (2S)-4-(4-bromo-2,3-difluorobenzoyl)-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)c2ccc(Br)c(F)c2F)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H21BrF2N2O3/c1-10-9-21(7-8-22(10)16(24)25-17(2,3)4)15(23)11-5-6-12(18)14(20)13(11)19/h5-6,10H,7-9H2,1-4H3/t10-/m0/s1
InChIKeyYPEZUNCLJWKHKZ-JTQLQIEISA-N
XLogP3.81
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.27
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-4-(4-bromo-2,3-difluorobenzoyl)-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 (2S)-4-(2-bromo-4-methylbenzoyl)-2-methylpiperazine-1-carboxylate
CID 168509848
tert-butyl (2R)-4-(4-bromo-2-chloro-5-fluorobenzoyl)-2-methylpiperazine-1-carboxylate
CID 176730218
tert-butyl (2S)-4-[4-bromo-3-(difluoromethyl)benzoyl]-2-methylpiperazine-1-carboxylate
CID 170918959
tert-butyl (2R)-4-(3-bromo-5-fluoro-4-methylbenzoyl)-2-methylpiperazine-1-carboxylate
CID 176513331
tert-butyl 4-[3-bromo-4-(trifluoromethyl)benzoyl]-2-methylpiperazine-1-carboxylate
CID 176508171
tert-butyl (2S)-4-[2-(4-bromo-3-fluorophenyl)acetyl]-2-methylpiperazine-1-carboxylate
CID 176515872
tert-butyl 4-[(4-bromo-3-fluoro-2-methylphenyl)carbamoyl]-3-methylpiperazine-1-carboxylate
CID 171906320
tert-butyl (2R)-4-(2-chloropyridine-3-carbonyl)-2-methylpiperazine-1-carboxylate
CID 86331566
tert-butyl 4-(5-bromo-1H-indole-3-carbonyl)-2-methylpiperazine-1-carboxylate
CID 172654534
tert-butyl 4-(3-bromo-2-chloro-5-fluorobenzoyl)-3-methylpiperazine-1-carboxylate
CID 171921528
tert-butyl 4-[(5-bromo-2-pyridinyl)carbamoyl]-2-methylpiperazine-1-carboxylate
CID 171663316
tert-butyl (2S)-4-[(5-bromo-2-pyridinyl)carbamoyl]-2-methylpiperazine-1-carboxylate
CID 171663318

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-(4-bromo-2,3-difluorobenzoyl)-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-(4-bromo-2,3-difluorobenzoyl)-2-methylpiperazine-1-carboxylate (CID 168511291) is tert-butyl (2S)-4-(4-bromo-2,3-difluorobenzoyl)-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-(4-bromo-2,3-difluorobenzoyl)-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-(4-bromo-2,3-difluorobenzoyl)-2-methylpiperazine-1-carboxylate is C[C@H]1CN(C(=O)c2ccc(Br)c(F)c2F)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-(4-bromo-2,3-difluorobenzoyl)-2-methylpiperazine-1-carboxylate?
The InChIKey is YPEZUNCLJWKHKZ-JTQLQIEISA-N. The full InChI is InChI=1S/C17H21BrF2N2O3/c1-10-9-21(7-8-22(10)16(24)25-17(2,3)4)15(23)11-5-6-12(18)14(20)13(11)19/h5-6,10H,7-9H2,1-4H3/t10-/m0/s1.
What are the key properties of tert-butyl (2S)-4-(4-bromo-2,3-difluorobenzoyl)-2-methylpiperazine-1-carboxylate?
tert-butyl (2S)-4-(4-bromo-2,3-difluorobenzoyl)-2-methylpiperazine-1-carboxylate has a molecular weight of 419.27 g/mol, XLogP of 3.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-(4-bromo-2,3-difluorobenzoyl)-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 168511291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).