tert-butyl 4-(4-bromo-2-cyclopropylphenyl)piperazine-1-carboxylate

C18H25BrN2O2 — CID 164662475

IUPACtert-butyl 4-(4-bromo-2-cyclopropylphenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Br)cc2C2CC2)CC1
InChIInChI=1S/C18H25BrN2O2/c1-18(2,3)23-17(22)21-10-8-20(9-11-21)16-7-6-14(19)12-15(16)13-4-5-13/h6-7,12-13H,4-5,8-11H2,1-3H3
InChIKeyCMOSDOKXINZTAT-UHFFFAOYSA-N
MW381.31 g/mol
LogP4.38
Rot. Bonds2

About tert-butyl 4-(4-bromo-2-cyclopropylphenyl)piperazine-1-carboxylate

tert-butyl 4-(4-bromo-2-cyclopropylphenyl)piperazine-1-carboxylate (PubChem CID 164662475) has the molecular formula C18H25BrN2O2 and a molecular weight of 381.31 g/mol. Its IUPAC name is tert-butyl 4-(4-bromo-2-cyclopropylphenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-bromo-2-cyclopropylphenyl)piperazine-1-carboxylate
PubChem CID164662475
Molecular FormulaC18H25BrN2O2
Molecular Weight381.31 g/mol
Exact Mass380.11
IUPAC Nametert-butyl 4-(4-bromo-2-cyclopropylphenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Br)cc2C2CC2)CC1
InChIInChI=1S/C18H25BrN2O2/c1-18(2,3)23-17(22)21-10-8-20(9-11-21)16-7-6-14(19)12-15(16)13-4-5-13/h6-7,12-13H,4-5,8-11H2,1-3H3
InChIKeyCMOSDOKXINZTAT-UHFFFAOYSA-N
XLogP4.38
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 ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[4-bromo-2-(4,4-dimethylcyclohexyl)phenyl]piperazine-1-carboxylate
CID 59769418
tert-butyl 4-[4-bromo-2-(4,4-diethylcyclohexyl)phenyl]piperazine-1-carboxylate
CID 59769421
tert-butyl (4R)-6-bromo-4-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 86337029
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 4-[4-bromo-2-(tert-butylamino)phenyl]piperidine-1-carboxylate
CID 170437093
tert-butyl (3S)-3-(4-bromo-2-hydroxyphenyl)pyrrolidine-1-carboxylate
CID 59428430
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 158968618
tert-butyl 4-[2-bromo-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 59564696
tert-butyl 4-[4-bromo-2-(7-methyloctan-4-yl)phenyl]piperazine-1-carboxylate
CID 71130412
tert-butyl 4-(6-bromo-2H-chromen-3-yl)piperidine-1-carboxylate
CID 118863986
tert-butyl 4-(6-bromo-3,4-dihydro-2H-quinoline-1-carbonyl)piperidine-1-carboxylate
CID 55978207
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-bromo-2-cyclopropylphenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-bromo-2-cyclopropylphenyl)piperazine-1-carboxylate (CID 164662475) is tert-butyl 4-(4-bromo-2-cyclopropylphenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-bromo-2-cyclopropylphenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-bromo-2-cyclopropylphenyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(Br)cc2C2CC2)CC1.
What is the InChIKey of tert-butyl 4-(4-bromo-2-cyclopropylphenyl)piperazine-1-carboxylate?
The InChIKey is CMOSDOKXINZTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2O2/c1-18(2,3)23-17(22)21-10-8-20(9-11-21)16-7-6-14(19)12-15(16)13-4-5-13/h6-7,12-13H,4-5,8-11H2,1-3H3.
What are the key properties of tert-butyl 4-(4-bromo-2-cyclopropylphenyl)piperazine-1-carboxylate?
tert-butyl 4-(4-bromo-2-cyclopropylphenyl)piperazine-1-carboxylate has a molecular weight of 381.31 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-bromo-2-cyclopropylphenyl)piperazine-1-carboxylate is sourced from PubChem (CID 164662475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).