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

C18H25BrN2O2 — CID 155194530

IUPACtert-butyl 4-[1-(4-bromophenyl)cyclopropyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2(c3ccc(Br)cc3)CC2)CC1
InChIInChI=1S/C18H25BrN2O2/c1-17(2,3)23-16(22)20-10-12-21(13-11-20)18(8-9-18)14-4-6-15(19)7-5-14/h4-7H,8-13H2,1-3H3
InChIKeyQOJIFJCNKOUFTM-UHFFFAOYSA-N
MW381.31 g/mol
LogP3.99
Rot. Bonds2

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

tert-butyl 4-[1-(4-bromophenyl)cyclopropyl]piperazine-1-carboxylate (PubChem CID 155194530) has the molecular formula C18H25BrN2O2 and a molecular weight of 381.31 g/mol. Its IUPAC name is tert-butyl 4-[1-(4-bromophenyl)cyclopropyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(4-bromophenyl)cyclopropyl]piperazine-1-carboxylate
PubChem CID155194530
Molecular FormulaC18H25BrN2O2
Molecular Weight381.31 g/mol
Exact Mass380.11
IUPAC Nametert-butyl 4-[1-(4-bromophenyl)cyclopropyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2(c3ccc(Br)cc3)CC2)CC1
InChIInChI=1S/C18H25BrN2O2/c1-17(2,3)23-16(22)20-10-12-21(13-11-20)18(8-9-18)14-4-6-15(19)7-5-14/h4-7H,8-13H2,1-3H3
InChIKeyQOJIFJCNKOUFTM-UHFFFAOYSA-N
XLogP3.99
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.31
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

CID 155710396
CID 155710396
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
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CID 167242406
tert-butyl 4-[[1-(4-bromophenyl)cyclobutyl]methyl]piperazine-1-carboxylate
CID 156501542
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CID 67354921
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 4-[2-(4-bromophenyl)-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate
CID 68853407
tert-butyl 4-[4-bromo-2-(4,4-dimethylcyclohexyl)phenyl]piperazine-1-carboxylate
CID 59769418
tert-butyl 4-(4-bromo-1H-pyrrol-2-yl)piperazine-1-carboxylate
CID 175066226
tert-butyl 9-(4-bromophenyl)-9-hydroxy-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 134458754

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(4-bromophenyl)cyclopropyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(4-bromophenyl)cyclopropyl]piperazine-1-carboxylate (CID 155194530) is tert-butyl 4-[1-(4-bromophenyl)cyclopropyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(4-bromophenyl)cyclopropyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(4-bromophenyl)cyclopropyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C2(c3ccc(Br)cc3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[1-(4-bromophenyl)cyclopropyl]piperazine-1-carboxylate?
The InChIKey is QOJIFJCNKOUFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2O2/c1-17(2,3)23-16(22)20-10-12-21(13-11-20)18(8-9-18)14-4-6-15(19)7-5-14/h4-7H,8-13H2,1-3H3.
What are the key properties of tert-butyl 4-[1-(4-bromophenyl)cyclopropyl]piperazine-1-carboxylate?
tert-butyl 4-[1-(4-bromophenyl)cyclopropyl]piperazine-1-carboxylate has a molecular weight of 381.31 g/mol, XLogP of 3.99, 2 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)cyclopropyl]piperazine-1-carboxylate is sourced from PubChem (CID 155194530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).