tert-butyl (2S)-4-(2-bromo-4-methylbenzoyl)-2-methylpiperazine-1-carboxylate

C18H25BrN2O3 — CID 168509848

IUPACtert-butyl (2S)-4-(2-bromo-4-methylbenzoyl)-2-methylpiperazine-1-carboxylate
SMILESCc1ccc(C(=O)N2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)c(Br)c1
InChIInChI=1S/C18H25BrN2O3/c1-12-6-7-14(15(19)10-12)16(22)20-8-9-21(13(2)11-20)17(23)24-18(3,4)5/h6-7,10,13H,8-9,11H2,1-5H3/t13-/m0/s1
InChIKeyNEFDQABRZLVTON-ZDUSSCGKSA-N
MW397.31 g/mol
LogP3.84
Rot. Bonds1

About tert-butyl (2S)-4-(2-bromo-4-methylbenzoyl)-2-methylpiperazine-1-carboxylate

tert-butyl (2S)-4-(2-bromo-4-methylbenzoyl)-2-methylpiperazine-1-carboxylate (PubChem CID 168509848) has the molecular formula C18H25BrN2O3 and a molecular weight of 397.31 g/mol. Its IUPAC name is tert-butyl (2S)-4-(2-bromo-4-methylbenzoyl)-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-(2-bromo-4-methylbenzoyl)-2-methylpiperazine-1-carboxylate
PubChem CID168509848
Molecular FormulaC18H25BrN2O3
Molecular Weight397.31 g/mol
Exact Mass396.10
IUPAC Nametert-butyl (2S)-4-(2-bromo-4-methylbenzoyl)-2-methylpiperazine-1-carboxylate
SMILESCc1ccc(C(=O)N2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)c(Br)c1
InChIInChI=1S/C18H25BrN2O3/c1-12-6-7-14(15(19)10-12)16(22)20-8-9-21(13(2)11-20)17(23)24-18(3,4)5/h6-7,10,13H,8-9,11H2,1-5H3/t13-/m0/s1
InChIKeyNEFDQABRZLVTON-ZDUSSCGKSA-N
XLogP3.84
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.31
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(2-bromo-4-methylbenzoyl)piperazine-1-carboxylate
CID 168509836
tert-butyl (2S)-4-(4-bromo-2,3-difluorobenzoyl)-2-methylpiperazine-1-carboxylate
CID 168511291
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-(2-bromo-4-nitrobenzoyl)-3-methylpiperazine-1-carboxylate
CID 170995570
tert-butyl 4-[3-bromo-4-(trifluoromethyl)benzoyl]-2-methylpiperazine-1-carboxylate
CID 176508171
tert-butyl 4-(2-ethenyl-3-methylbenzoyl)-2-methylpiperazine-1-carboxylate
CID 169452467
tert-butyl 4-(5-bromo-1H-indole-3-carbonyl)-2-methylpiperazine-1-carboxylate
CID 172654534
tert-butyl (2R)-4-(2-chloropyridine-3-carbonyl)-2-methylpiperazine-1-carboxylate
CID 86331566
tert-butyl (2R)-4-(3,4-dichlorobenzoyl)-2-methylpiperazine-1-carboxylate
CID 95777639
tert-butyl (2S)-2-methyl-4-(thiophene-2-carbonyl)piperazine-1-carboxylate
CID 97176950

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-(2-bromo-4-methylbenzoyl)-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-(2-bromo-4-methylbenzoyl)-2-methylpiperazine-1-carboxylate (CID 168509848) is tert-butyl (2S)-4-(2-bromo-4-methylbenzoyl)-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-(2-bromo-4-methylbenzoyl)-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-(2-bromo-4-methylbenzoyl)-2-methylpiperazine-1-carboxylate is Cc1ccc(C(=O)N2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)c(Br)c1.
What is the InChIKey of tert-butyl (2S)-4-(2-bromo-4-methylbenzoyl)-2-methylpiperazine-1-carboxylate?
The InChIKey is NEFDQABRZLVTON-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H25BrN2O3/c1-12-6-7-14(15(19)10-12)16(22)20-8-9-21(13(2)11-20)17(23)24-18(3,4)5/h6-7,10,13H,8-9,11H2,1-5H3/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-4-(2-bromo-4-methylbenzoyl)-2-methylpiperazine-1-carboxylate?
tert-butyl (2S)-4-(2-bromo-4-methylbenzoyl)-2-methylpiperazine-1-carboxylate has a molecular weight of 397.31 g/mol, XLogP of 3.84, 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-(2-bromo-4-methylbenzoyl)-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 168509848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).