tert-butyl (2R)-4-(3-bromo-5-fluoro-4-methylbenzoyl)-2-methylpiperazine-1-carboxylate

C18H24BrFN2O3 — CID 176513331

IUPACtert-butyl (2R)-4-(3-bromo-5-fluoro-4-methylbenzoyl)-2-methylpiperazine-1-carboxylate
SMILESCc1c(F)cc(C(=O)N2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)cc1Br
InChIInChI=1S/C18H24BrFN2O3/c1-11-10-21(6-7-22(11)17(24)25-18(3,4)5)16(23)13-8-14(19)12(2)15(20)9-13/h8-9,11H,6-7,10H2,1-5H3/t11-/m1/s1
InChIKeyVEEUWPGKKHKLCB-LLVKDONJSA-N
MW415.30 g/mol
LogP3.98
Rot. Bonds1

About tert-butyl (2R)-4-(3-bromo-5-fluoro-4-methylbenzoyl)-2-methylpiperazine-1-carboxylate

tert-butyl (2R)-4-(3-bromo-5-fluoro-4-methylbenzoyl)-2-methylpiperazine-1-carboxylate (PubChem CID 176513331) has the molecular formula C18H24BrFN2O3 and a molecular weight of 415.30 g/mol. Its IUPAC name is tert-butyl (2R)-4-(3-bromo-5-fluoro-4-methylbenzoyl)-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-(3-bromo-5-fluoro-4-methylbenzoyl)-2-methylpiperazine-1-carboxylate
PubChem CID176513331
Molecular FormulaC18H24BrFN2O3
Molecular Weight415.30 g/mol
Exact Mass414.10
IUPAC Nametert-butyl (2R)-4-(3-bromo-5-fluoro-4-methylbenzoyl)-2-methylpiperazine-1-carboxylate
SMILESCc1c(F)cc(C(=O)N2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)cc1Br
InChIInChI=1S/C18H24BrFN2O3/c1-11-10-21(6-7-22(11)17(24)25-18(3,4)5)16(23)13-8-14(19)12(2)15(20)9-13/h8-9,11H,6-7,10H2,1-5H3/t11-/m1/s1
InChIKeyVEEUWPGKKHKLCB-LLVKDONJSA-N
XLogP3.98
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.30
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[3-bromo-4-(trifluoromethyl)benzoyl]-2-methylpiperazine-1-carboxylate
CID 176508171
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 (2S)-4-(2-bromo-4-methylbenzoyl)-2-methylpiperazine-1-carboxylate
CID 168509848
tert-butyl (2S)-4-(4-bromo-2,3-difluorobenzoyl)-2-methylpiperazine-1-carboxylate
CID 168511291
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
(3-bromo-5-fluoro-4-methylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 176513313
tert-butyl (2R)-4-(4-bromo-2,5-difluorophenyl)-2-methylpiperazine-1-carboxylate
CID 178100462
tert-butyl (2S)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-methylpiperazine-1-carboxylate
CID 97176952
tert-butyl 4-(3-bromo-2-chloro-5-fluorobenzoyl)-3-methylpiperazine-1-carboxylate
CID 171921528
(3-bromo-5-fluoro-4-methylphenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 176513305

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-(3-bromo-5-fluoro-4-methylbenzoyl)-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-(3-bromo-5-fluoro-4-methylbenzoyl)-2-methylpiperazine-1-carboxylate (CID 176513331) is tert-butyl (2R)-4-(3-bromo-5-fluoro-4-methylbenzoyl)-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-(3-bromo-5-fluoro-4-methylbenzoyl)-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-(3-bromo-5-fluoro-4-methylbenzoyl)-2-methylpiperazine-1-carboxylate is Cc1c(F)cc(C(=O)N2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)cc1Br.
What is the InChIKey of tert-butyl (2R)-4-(3-bromo-5-fluoro-4-methylbenzoyl)-2-methylpiperazine-1-carboxylate?
The InChIKey is VEEUWPGKKHKLCB-LLVKDONJSA-N. The full InChI is InChI=1S/C18H24BrFN2O3/c1-11-10-21(6-7-22(11)17(24)25-18(3,4)5)16(23)13-8-14(19)12(2)15(20)9-13/h8-9,11H,6-7,10H2,1-5H3/t11-/m1/s1.
What are the key properties of tert-butyl (2R)-4-(3-bromo-5-fluoro-4-methylbenzoyl)-2-methylpiperazine-1-carboxylate?
tert-butyl (2R)-4-(3-bromo-5-fluoro-4-methylbenzoyl)-2-methylpiperazine-1-carboxylate has a molecular weight of 415.30 g/mol, XLogP of 3.98, 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-(3-bromo-5-fluoro-4-methylbenzoyl)-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 176513331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).