tert-butyl 2-[4-(2-bromo-6-methoxy-3,4-dihydronaphthalen-1-yl)-2-fluorophenyl]piperazine-1-carboxylate

C26H30BrFN2O3 — CID 175591730

IUPACtert-butyl 2-[4-(2-bromo-6-methoxy-3,4-dihydronaphthalen-1-yl)-2-fluorophenyl]piperazine-1-carboxylate
SMILESCOc1ccc2c(c1)CCC(Br)=C2c1ccc(C2CNCCN2C(=O)OC(C)(C)C)c(F)c1
InChIInChI=1S/C26H30BrFN2O3/c1-26(2,3)33-25(31)30-12-11-29-15-23(30)20-8-5-17(14-22(20)28)24-19-9-7-18(32-4)13-16(19)6-10-21(24)27/h5,7-9,13-14,23,29H,6,10-12,15H2,1-4H3
InChIKeyIEVCUMKMKIBPHW-UHFFFAOYSA-N
MW517.44 g/mol
LogP5.82
Rot. Bonds3

About tert-butyl 2-[4-(2-bromo-6-methoxy-3,4-dihydronaphthalen-1-yl)-2-fluorophenyl]piperazine-1-carboxylate

tert-butyl 2-[4-(2-bromo-6-methoxy-3,4-dihydronaphthalen-1-yl)-2-fluorophenyl]piperazine-1-carboxylate (PubChem CID 175591730) has the molecular formula C26H30BrFN2O3 and a molecular weight of 517.44 g/mol. Its IUPAC name is tert-butyl 2-[4-(2-bromo-6-methoxy-3,4-dihydronaphthalen-1-yl)-2-fluorophenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-(2-bromo-6-methoxy-3,4-dihydronaphthalen-1-yl)-2-fluorophenyl]piperazine-1-carboxylate
PubChem CID175591730
Molecular FormulaC26H30BrFN2O3
Molecular Weight517.44 g/mol
Exact Mass516.14
IUPAC Nametert-butyl 2-[4-(2-bromo-6-methoxy-3,4-dihydronaphthalen-1-yl)-2-fluorophenyl]piperazine-1-carboxylate
SMILESCOc1ccc2c(c1)CCC(Br)=C2c1ccc(C2CNCCN2C(=O)OC(C)(C)C)c(F)c1
InChIInChI=1S/C26H30BrFN2O3/c1-26(2,3)33-25(31)30-12-11-29-15-23(30)20-8-5-17(14-22(20)28)24-19-9-7-18(32-4)13-16(19)6-10-21(24)27/h5,7-9,13-14,23,29H,6,10-12,15H2,1-4H3
InChIKeyIEVCUMKMKIBPHW-UHFFFAOYSA-N
XLogP5.82
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.44
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-[4-(2-bromo-6-methoxy-3,4-dihydronaphthalen-1-yl)-2-fluorophenyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 2-(4-amino-2-fluoro-3-methoxyphenyl)piperazine-1-carboxylate
CID 176897650
tert-butyl 2-(3-fluoro-4-phenylphenyl)piperazine-1-carboxylate
CID 174578129
tert-butyl 2-(4-bromo-2-nitrophenyl)piperazine-1-carboxylate
CID 90909881
tert-butyl 3-[4-(2-bromo-7-methoxy-3,4-dihydronaphthalen-1-yl)phenoxy]pyrrolidine-1-carboxylate
CID 134520875
tert-butyl 2-(4-bromo-2-fluorophenyl)pyrrolidine-1-carboxylate
CID 53419955
tert-butyl (2S)-2-(4-chlorophenyl)piperazine-1-carboxylate
CID 51556790
tert-butyl (2R)-2-(2-bromo-5-methoxyphenyl)pyrrolidine-1-carboxylate
CID 124634931
tert-butyl 2-(1-benzofuran-4-yl)piperazine-1-carboxylate
CID 22277253
tert-butyl 2-(2,4-difluorophenyl)pyrrolidine-1-carboxylate
CID 118337502
2-O-tert-butyl 1-O-ethyl 6-methoxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 118622757
tert-butyl 2-(6-oxo-1H-pyrimidin-5-yl)piperazine-1-carboxylate
CID 169083058
tert-butyl 1-[(4-bromophenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 18800042

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(2-bromo-6-methoxy-3,4-dihydronaphthalen-1-yl)-2-fluorophenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-(2-bromo-6-methoxy-3,4-dihydronaphthalen-1-yl)-2-fluorophenyl]piperazine-1-carboxylate (CID 175591730) is tert-butyl 2-[4-(2-bromo-6-methoxy-3,4-dihydronaphthalen-1-yl)-2-fluorophenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-(2-bromo-6-methoxy-3,4-dihydronaphthalen-1-yl)-2-fluorophenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-(2-bromo-6-methoxy-3,4-dihydronaphthalen-1-yl)-2-fluorophenyl]piperazine-1-carboxylate is COc1ccc2c(c1)CCC(Br)=C2c1ccc(C2CNCCN2C(=O)OC(C)(C)C)c(F)c1.
What is the InChIKey of tert-butyl 2-[4-(2-bromo-6-methoxy-3,4-dihydronaphthalen-1-yl)-2-fluorophenyl]piperazine-1-carboxylate?
The InChIKey is IEVCUMKMKIBPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BrFN2O3/c1-26(2,3)33-25(31)30-12-11-29-15-23(30)20-8-5-17(14-22(20)28)24-19-9-7-18(32-4)13-16(19)6-10-21(24)27/h5,7-9,13-14,23,29H,6,10-12,15H2,1-4H3.
What are the key properties of tert-butyl 2-[4-(2-bromo-6-methoxy-3,4-dihydronaphthalen-1-yl)-2-fluorophenyl]piperazine-1-carboxylate?
tert-butyl 2-[4-(2-bromo-6-methoxy-3,4-dihydronaphthalen-1-yl)-2-fluorophenyl]piperazine-1-carboxylate has a molecular weight of 517.44 g/mol, XLogP of 5.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(2-bromo-6-methoxy-3,4-dihydronaphthalen-1-yl)-2-fluorophenyl]piperazine-1-carboxylate is sourced from PubChem (CID 175591730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).