tert-butyl 4-[1-(4-bromo-3-fluorophenyl)-2-ethoxy-2-oxoethyl]piperazine-1-carboxylate

C19H26BrFN2O4 — CID 177334909

IUPACtert-butyl 4-[1-(4-bromo-3-fluorophenyl)-2-ethoxy-2-oxoethyl]piperazine-1-carboxylate
SMILESCCOC(=O)C(c1ccc(Br)c(F)c1)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H26BrFN2O4/c1-5-26-17(24)16(13-6-7-14(20)15(21)12-13)22-8-10-23(11-9-22)18(25)27-19(2,3)4/h6-7,12,16H,5,8-11H2,1-4H3
InChIKeyVSJBFILMYANCGP-UHFFFAOYSA-N
MW445.33 g/mol
LogP3.75
Rot. Bonds4

About tert-butyl 4-[1-(4-bromo-3-fluorophenyl)-2-ethoxy-2-oxoethyl]piperazine-1-carboxylate

tert-butyl 4-[1-(4-bromo-3-fluorophenyl)-2-ethoxy-2-oxoethyl]piperazine-1-carboxylate (PubChem CID 177334909) has the molecular formula C19H26BrFN2O4 and a molecular weight of 445.33 g/mol. Its IUPAC name is tert-butyl 4-[1-(4-bromo-3-fluorophenyl)-2-ethoxy-2-oxoethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(4-bromo-3-fluorophenyl)-2-ethoxy-2-oxoethyl]piperazine-1-carboxylate
PubChem CID177334909
Molecular FormulaC19H26BrFN2O4
Molecular Weight445.33 g/mol
Exact Mass444.11
IUPAC Nametert-butyl 4-[1-(4-bromo-3-fluorophenyl)-2-ethoxy-2-oxoethyl]piperazine-1-carboxylate
SMILESCCOC(=O)C(c1ccc(Br)c(F)c1)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H26BrFN2O4/c1-5-26-17(24)16(13-6-7-14(20)15(21)12-13)22-8-10-23(11-9-22)18(25)27-19(2,3)4/h6-7,12,16H,5,8-11H2,1-4H3
InChIKeyVSJBFILMYANCGP-UHFFFAOYSA-N
XLogP3.75
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.33
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(4-bromo-3-fluorophenyl)-2-ethoxy-2-oxoethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(4-bromo-3-fluorophenyl)-2-ethoxy-2-oxoethyl]piperazine-1-carboxylate (CID 177334909) is tert-butyl 4-[1-(4-bromo-3-fluorophenyl)-2-ethoxy-2-oxoethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(4-bromo-3-fluorophenyl)-2-ethoxy-2-oxoethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(4-bromo-3-fluorophenyl)-2-ethoxy-2-oxoethyl]piperazine-1-carboxylate is CCOC(=O)C(c1ccc(Br)c(F)c1)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[1-(4-bromo-3-fluorophenyl)-2-ethoxy-2-oxoethyl]piperazine-1-carboxylate?
The InChIKey is VSJBFILMYANCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrFN2O4/c1-5-26-17(24)16(13-6-7-14(20)15(21)12-13)22-8-10-23(11-9-22)18(25)27-19(2,3)4/h6-7,12,16H,5,8-11H2,1-4H3.
What are the key properties of tert-butyl 4-[1-(4-bromo-3-fluorophenyl)-2-ethoxy-2-oxoethyl]piperazine-1-carboxylate?
tert-butyl 4-[1-(4-bromo-3-fluorophenyl)-2-ethoxy-2-oxoethyl]piperazine-1-carboxylate has a molecular weight of 445.33 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(4-bromo-3-fluorophenyl)-2-ethoxy-2-oxoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 177334909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).