tert-butyl (2R)-4-(4-bromo-2,5-difluorophenyl)-2-methylpiperazine-1-carboxylate

C16H21BrF2N2O2 — CID 178100462

IUPACtert-butyl (2R)-4-(4-bromo-2,5-difluorophenyl)-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2cc(F)c(Br)cc2F)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H21BrF2N2O2/c1-10-9-20(14-8-12(18)11(17)7-13(14)19)5-6-21(10)15(22)23-16(2,3)4/h7-8,10H,5-6,9H2,1-4H3/t10-/m1/s1
InChIKeyWNCULAFICBBUHA-SNVBAGLBSA-N
MW391.26 g/mol
LogP4.17
Rot. Bonds1

About tert-butyl (2R)-4-(4-bromo-2,5-difluorophenyl)-2-methylpiperazine-1-carboxylate

tert-butyl (2R)-4-(4-bromo-2,5-difluorophenyl)-2-methylpiperazine-1-carboxylate (PubChem CID 178100462) has the molecular formula C16H21BrF2N2O2 and a molecular weight of 391.26 g/mol. Its IUPAC name is tert-butyl (2R)-4-(4-bromo-2,5-difluorophenyl)-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-(4-bromo-2,5-difluorophenyl)-2-methylpiperazine-1-carboxylate
PubChem CID178100462
Molecular FormulaC16H21BrF2N2O2
Molecular Weight391.26 g/mol
Exact Mass390.08
IUPAC Nametert-butyl (2R)-4-(4-bromo-2,5-difluorophenyl)-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2cc(F)c(Br)cc2F)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H21BrF2N2O2/c1-10-9-20(14-8-12(18)11(17)7-13(14)19)5-6-21(10)15(22)23-16(2,3)4/h7-8,10H,5-6,9H2,1-4H3/t10-/m1/s1
InChIKeyWNCULAFICBBUHA-SNVBAGLBSA-N
XLogP4.17
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.26
LogP ≤ 54.17
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-(3,5-difluorophenyl)-2-methylpiperazine-1-carboxylate
CID 134498190
tert-butyl 4-(5-bromo-4-cyano-2-methylphenyl)-2-methylpiperazine-1-carboxylate
CID 172914604
tert-butyl (2R)-4-(4-bromo-2-chloro-5-fluorobenzoyl)-2-methylpiperazine-1-carboxylate
CID 176730218
tert-butyl (2R)-4-(3,5-difluoro-4-methoxycarbonylphenyl)-2-methylpiperazine-1-carboxylate
CID 130211145
tert-butyl N-[(3R)-1-(4-bromo-2,5-difluorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 164518049
tert-butyl 4-(5-carbamoyl-4-fluorothiophen-2-yl)-2-methylpiperazine-1-carboxylate
CID 161065058
tert-butyl (2S)-4-(2-chloro-3-fluoro-4-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 131996968
tert-butyl (2S)-4-[2-(4-bromo-3-fluorophenyl)acetyl]-2-methylpiperazine-1-carboxylate
CID 176515872
tert-butyl (3S)-4-(4-bromo-2,5-difluorophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 175981019
tert-butyl (2R)-4-(3-bromo-5-fluoro-4-methylbenzoyl)-2-methylpiperazine-1-carboxylate
CID 176513331
tert-butyl (2S)-4-(5-fluoro-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 134500389
tert-butyl 4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate
CID 73016609

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-(4-bromo-2,5-difluorophenyl)-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-(4-bromo-2,5-difluorophenyl)-2-methylpiperazine-1-carboxylate (CID 178100462) is tert-butyl (2R)-4-(4-bromo-2,5-difluorophenyl)-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-(4-bromo-2,5-difluorophenyl)-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-(4-bromo-2,5-difluorophenyl)-2-methylpiperazine-1-carboxylate is C[C@@H]1CN(c2cc(F)c(Br)cc2F)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-4-(4-bromo-2,5-difluorophenyl)-2-methylpiperazine-1-carboxylate?
The InChIKey is WNCULAFICBBUHA-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H21BrF2N2O2/c1-10-9-20(14-8-12(18)11(17)7-13(14)19)5-6-21(10)15(22)23-16(2,3)4/h7-8,10H,5-6,9H2,1-4H3/t10-/m1/s1.
What are the key properties of tert-butyl (2R)-4-(4-bromo-2,5-difluorophenyl)-2-methylpiperazine-1-carboxylate?
tert-butyl (2R)-4-(4-bromo-2,5-difluorophenyl)-2-methylpiperazine-1-carboxylate has a molecular weight of 391.26 g/mol, XLogP of 4.17, 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-2,5-difluorophenyl)-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 178100462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).