tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-(furan-2-yl)phenyl]piperazine-1-carboxylate;1-[4-(furan-2-yl)phenyl]piperazine

C48H61BrN6O6 — CID 158094171

IUPACtert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-(furan-2-yl)phenyl]piperazine-1-carboxylate;1-[4-(furan-2-yl)phenyl]piperazine
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-c3ccco3)cc2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc(Br)cc2)CC1.c1coc(-c2ccc(N3CCNCC3)cc2)c1
InChIInChI=1S/C19H24N2O3.C15H21BrN2O2.C14H16N2O/c1-19(2,3)24-18(22)21-12-10-20(11-13-21)16-8-6-15(7-9-16)17-5-4-14-23-17;1-15(2,3)20-14(19)18-10-8-17(9-11-18)13-6-4-12(16)5-7-13;1-2-14(17-11-1)12-3-5-13(6-4-12)16-9-7-15-8-10-16/h4-9,14H,10-13H2,1-3H3;4-7H,8-11H2,1-3H3;1-6,11,15H,7-10H2
InChIKeyFOLWZBFQYDUROU-UHFFFAOYSA-N
MW897.96 g/mol
LogP9.87
Rot. Bonds5

About tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-(furan-2-yl)phenyl]piperazine-1-carboxylate;1-[4-(furan-2-yl)phenyl]piperazine

tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-(furan-2-yl)phenyl]piperazine-1-carboxylate;1-[4-(furan-2-yl)phenyl]piperazine (PubChem CID 158094171) has the molecular formula C48H61BrN6O6 and a molecular weight of 897.96 g/mol. Its IUPAC name is tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-(furan-2-yl)phenyl]piperazine-1-carboxylate;1-[4-(furan-2-yl)phenyl]piperazine.

Molecular Properties

Compound Nametert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-(furan-2-yl)phenyl]piperazine-1-carboxylate;1-[4-(furan-2-yl)phenyl]piperazine
PubChem CID158094171
Molecular FormulaC48H61BrN6O6
Molecular Weight897.96 g/mol
Exact Mass896.38
IUPAC Nametert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-(furan-2-yl)phenyl]piperazine-1-carboxylate;1-[4-(furan-2-yl)phenyl]piperazine
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-c3ccco3)cc2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc(Br)cc2)CC1.c1coc(-c2ccc(N3CCNCC3)cc2)c1
InChIInChI=1S/C19H24N2O3.C15H21BrN2O2.C14H16N2O/c1-19(2,3)24-18(22)21-12-10-20(11-13-21)16-8-6-15(7-9-16)17-5-4-14-23-17;1-15(2,3)20-14(19)18-10-8-17(9-11-18)13-6-4-12(16)5-7-13;1-2-14(17-11-1)12-3-5-13(6-4-12)16-9-7-15-8-10-16/h4-9,14H,10-13H2,1-3H3;4-7H,8-11H2,1-3H3;1-6,11,15H,7-10H2
InChIKeyFOLWZBFQYDUROU-UHFFFAOYSA-N
XLogP9.87
TPSA107.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.96
LogP ≤ 59.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
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CID 158968618
tert-butyl 4-[4-(2H-oxazet-4-yl)phenyl]piperazine-1-carboxylate
CID 142155750
4-bromo-2-methylphenol;tert-butyl 4-(4-hydroxy-3-methylphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
CID 159471683
4-bromo-1-chloro-2-methoxybenzene;tert-butyl 4-(4-chloro-3-methoxyphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-(4-chloro-3-methoxyphenyl)piperazine;methane
CID 157064417
tert-butyl 4-[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]piperidine-1-carboxylate
CID 118300921
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
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CID 59511347
6-bromo-3,4-dihydro-2H-chromene;tert-butyl 4-(3,4-dihydro-2H-chromen-6-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
CID 158394704
tert-butyl 3-[4-(furan-2-yl)anilino]pyrrolidine-1-carboxylate
CID 168527057
tert-butyl 4-[4-[3-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]carbamoyl]phenyl]phenyl]piperazine-1-carboxylate
CID 53327676

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-(furan-2-yl)phenyl]piperazine-1-carboxylate;1-[4-(furan-2-yl)phenyl]piperazine?
The IUPAC name of tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-(furan-2-yl)phenyl]piperazine-1-carboxylate;1-[4-(furan-2-yl)phenyl]piperazine (CID 158094171) is tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-(furan-2-yl)phenyl]piperazine-1-carboxylate;1-[4-(furan-2-yl)phenyl]piperazine.
What is the SMILES notation for tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-(furan-2-yl)phenyl]piperazine-1-carboxylate;1-[4-(furan-2-yl)phenyl]piperazine?
The canonical SMILES for tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-(furan-2-yl)phenyl]piperazine-1-carboxylate;1-[4-(furan-2-yl)phenyl]piperazine is CC(C)(C)OC(=O)N1CCN(c2ccc(-c3ccco3)cc2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc(Br)cc2)CC1.c1coc(-c2ccc(N3CCNCC3)cc2)c1.
What is the InChIKey of tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-(furan-2-yl)phenyl]piperazine-1-carboxylate;1-[4-(furan-2-yl)phenyl]piperazine?
The InChIKey is FOLWZBFQYDUROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3.C15H21BrN2O2.C14H16N2O/c1-19(2,3)24-18(22)21-12-10-20(11-13-21)16-8-6-15(7-9-16)17-5-4-14-23-17;1-15(2,3)20-14(19)18-10-8-17(9-11-18)13-6-4-12(16)5-7-13;1-2-14(17-11-1)12-3-5-13(6-4-12)16-9-7-15-8-10-16/h4-9,14H,10-13H2,1-3H3;4-7H,8-11H2,1-3H3;1-6,11,15H,7-10H2.
What are the key properties of tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-(furan-2-yl)phenyl]piperazine-1-carboxylate;1-[4-(furan-2-yl)phenyl]piperazine?
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-(furan-2-yl)phenyl]piperazine-1-carboxylate;1-[4-(furan-2-yl)phenyl]piperazine has a molecular weight of 897.96 g/mol, XLogP of 9.87, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-(furan-2-yl)phenyl]piperazine-1-carboxylate;1-[4-(furan-2-yl)phenyl]piperazine is sourced from PubChem (CID 158094171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).