tert-butyl 4-acetyl-5-(3-bromo-5-chlorophenyl)-2-methylpiperazine-1-carboxylate

C18H24BrClN2O3 — CID 176590708

IUPACtert-butyl 4-acetyl-5-(3-bromo-5-chlorophenyl)-2-methylpiperazine-1-carboxylate
SMILESCC(=O)N1CC(C)N(C(=O)OC(C)(C)C)CC1c1cc(Cl)cc(Br)c1
InChIInChI=1S/C18H24BrClN2O3/c1-11-9-22(12(2)23)16(13-6-14(19)8-15(20)7-13)10-21(11)17(24)25-18(3,4)5/h6-8,11,16H,9-10H2,1-5H3
InChIKeySFIWGVINXKJIMY-UHFFFAOYSA-N
MW431.76 g/mol
LogP4.63
Rot. Bonds1

About tert-butyl 4-acetyl-5-(3-bromo-5-chlorophenyl)-2-methylpiperazine-1-carboxylate

tert-butyl 4-acetyl-5-(3-bromo-5-chlorophenyl)-2-methylpiperazine-1-carboxylate (PubChem CID 176590708) has the molecular formula C18H24BrClN2O3 and a molecular weight of 431.76 g/mol. Its IUPAC name is tert-butyl 4-acetyl-5-(3-bromo-5-chlorophenyl)-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-acetyl-5-(3-bromo-5-chlorophenyl)-2-methylpiperazine-1-carboxylate
PubChem CID176590708
Molecular FormulaC18H24BrClN2O3
Molecular Weight431.76 g/mol
Exact Mass430.07
IUPAC Nametert-butyl 4-acetyl-5-(3-bromo-5-chlorophenyl)-2-methylpiperazine-1-carboxylate
SMILESCC(=O)N1CC(C)N(C(=O)OC(C)(C)C)CC1c1cc(Cl)cc(Br)c1
InChIInChI=1S/C18H24BrClN2O3/c1-11-9-22(12(2)23)16(13-6-14(19)8-15(20)7-13)10-21(11)17(24)25-18(3,4)5/h6-8,11,16H,9-10H2,1-5H3
InChIKeySFIWGVINXKJIMY-UHFFFAOYSA-N
XLogP4.63
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.76
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-acetyl-3-(3-bromo-5-chlorophenyl)-2-methylpiperazine-1-carboxylate
CID 176590687
ditert-butyl (2R,5S)-2-methyl-5-thiophen-3-ylpiperazine-1,4-dicarboxylate
CID 169115223
tert-butyl (2R,5S)-4-chloro-2,5-dimethylpiperazine-1-carboxylate
CID 86683704
tert-butyl 4-acetyl-3-(2-bromo-6-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 176590775
tert-butyl (2S,5S)-4-[bis(4-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate
CID 175933152
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
tert-butyl 4-[(3-bromo-5-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 139292203
tert-butyl 2-(2,6-dichloro-4-pyridinyl)azetidine-1-carboxylate
CID 170323359
ditert-butyl (2R,5S)-2-(hydroxymethyl)-5-methylpiperazine-1,4-dicarboxylate
CID 162711929
tert-butyl (5S)-2-(4-bromo-3-chlorophenyl)-5-methylpiperidine-1-carboxylate
CID 164750810
tert-butyl (2R)-4-[(4-bromothiophen-2-yl)methyl]-2-methylpiperazine-1-carboxylate
CID 168509822
tert-butyl (2R,3R)-4-acetyl-3-[3-chloro-5-(2-methylpyrimidin-5-yl)phenyl]-2-methylpiperazine-1-carboxylate
CID 176590913

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-acetyl-5-(3-bromo-5-chlorophenyl)-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-acetyl-5-(3-bromo-5-chlorophenyl)-2-methylpiperazine-1-carboxylate (CID 176590708) is tert-butyl 4-acetyl-5-(3-bromo-5-chlorophenyl)-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-acetyl-5-(3-bromo-5-chlorophenyl)-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-acetyl-5-(3-bromo-5-chlorophenyl)-2-methylpiperazine-1-carboxylate is CC(=O)N1CC(C)N(C(=O)OC(C)(C)C)CC1c1cc(Cl)cc(Br)c1.
What is the InChIKey of tert-butyl 4-acetyl-5-(3-bromo-5-chlorophenyl)-2-methylpiperazine-1-carboxylate?
The InChIKey is SFIWGVINXKJIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrClN2O3/c1-11-9-22(12(2)23)16(13-6-14(19)8-15(20)7-13)10-21(11)17(24)25-18(3,4)5/h6-8,11,16H,9-10H2,1-5H3.
What are the key properties of tert-butyl 4-acetyl-5-(3-bromo-5-chlorophenyl)-2-methylpiperazine-1-carboxylate?
tert-butyl 4-acetyl-5-(3-bromo-5-chlorophenyl)-2-methylpiperazine-1-carboxylate has a molecular weight of 431.76 g/mol, XLogP of 4.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-acetyl-5-(3-bromo-5-chlorophenyl)-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 176590708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).