tert-butyl 4-[[1-(4-bromophenyl)cyclobutyl]methyl]piperazine-1-carboxylate

C20H29BrN2O2 — CID 156501542

IUPACtert-butyl 4-[[1-(4-bromophenyl)cyclobutyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC2(c3ccc(Br)cc3)CCC2)CC1
InChIInChI=1S/C20H29BrN2O2/c1-19(2,3)25-18(24)23-13-11-22(12-14-23)15-20(9-4-10-20)16-5-7-17(21)8-6-16/h5-8H,4,9-15H2,1-3H3
InChIKeyURNIQTFPTXRWAM-UHFFFAOYSA-N
MW409.37 g/mol
LogP4.42
Rot. Bonds3

About tert-butyl 4-[[1-(4-bromophenyl)cyclobutyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[1-(4-bromophenyl)cyclobutyl]methyl]piperazine-1-carboxylate (PubChem CID 156501542) has the molecular formula C20H29BrN2O2 and a molecular weight of 409.37 g/mol. Its IUPAC name is tert-butyl 4-[[1-(4-bromophenyl)cyclobutyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-(4-bromophenyl)cyclobutyl]methyl]piperazine-1-carboxylate
PubChem CID156501542
Molecular FormulaC20H29BrN2O2
Molecular Weight409.37 g/mol
Exact Mass408.14
IUPAC Nametert-butyl 4-[[1-(4-bromophenyl)cyclobutyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC2(c3ccc(Br)cc3)CCC2)CC1
InChIInChI=1S/C20H29BrN2O2/c1-19(2,3)25-18(24)23-13-11-22(12-14-23)15-20(9-4-10-20)16-5-7-17(21)8-6-16/h5-8H,4,9-15H2,1-3H3
InChIKeyURNIQTFPTXRWAM-UHFFFAOYSA-N
XLogP4.42
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.37
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[1-(4-bromophenyl)cyclopropyl]piperazine-1-carboxylate
CID 155194530
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl (3S)-3-amino-3-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 122687772
tert-butyl 4-[(1-hydroxycyclohexyl)methyl]piperazine-1-carboxylate
CID 115750820
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 158968618
tert-butyl 9-[2-(4-bromophenyl)acetyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 139534423
tert-butyl 2-[2-(4-bromophenyl)ethyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 176549771
tert-butyl 4-[2-(4-bromophenyl)-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate
CID 68853407
tert-butyl 4-[3-(4-bromo-N-(4-bromophenyl)anilino)-2-hydroxypropyl]piperazine-1-carboxylate
CID 142425575
tert-butyl 4-[4-bromo-2-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]piperazine-1-carboxylate
CID 171661938
tert-butyl 4-(hydroxymethyl)-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate
CID 101043762
tert-butyl 4-(3-bromophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate
CID 58993478

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-(4-bromophenyl)cyclobutyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-(4-bromophenyl)cyclobutyl]methyl]piperazine-1-carboxylate (CID 156501542) is tert-butyl 4-[[1-(4-bromophenyl)cyclobutyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-(4-bromophenyl)cyclobutyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-(4-bromophenyl)cyclobutyl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CC2(c3ccc(Br)cc3)CCC2)CC1.
What is the InChIKey of tert-butyl 4-[[1-(4-bromophenyl)cyclobutyl]methyl]piperazine-1-carboxylate?
The InChIKey is URNIQTFPTXRWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BrN2O2/c1-19(2,3)25-18(24)23-13-11-22(12-14-23)15-20(9-4-10-20)16-5-7-17(21)8-6-16/h5-8H,4,9-15H2,1-3H3.
What are the key properties of tert-butyl 4-[[1-(4-bromophenyl)cyclobutyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[1-(4-bromophenyl)cyclobutyl]methyl]piperazine-1-carboxylate has a molecular weight of 409.37 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-(4-bromophenyl)cyclobutyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 156501542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).