tert-butyl 4-[5-(2-ethoxy-2-oxoethoxy)-2-fluorophenyl]piperazine-1-carboxylate

C19H27FN2O5 — CID 20785718

IUPACtert-butyl 4-[5-(2-ethoxy-2-oxoethoxy)-2-fluorophenyl]piperazine-1-carboxylate
SMILESCCOC(=O)COc1ccc(F)c(N2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C19H27FN2O5/c1-5-25-17(23)13-26-14-6-7-15(20)16(12-14)21-8-10-22(11-9-21)18(24)27-19(2,3)4/h6-7,12H,5,8-11,13H2,1-4H3
InChIKeyCMYHGAXVQUMKPM-UHFFFAOYSA-N
MW382.43 g/mol
LogP2.82
Rot. Bonds5

About tert-butyl 4-[5-(2-ethoxy-2-oxoethoxy)-2-fluorophenyl]piperazine-1-carboxylate

tert-butyl 4-[5-(2-ethoxy-2-oxoethoxy)-2-fluorophenyl]piperazine-1-carboxylate (PubChem CID 20785718) has the molecular formula C19H27FN2O5 and a molecular weight of 382.43 g/mol. Its IUPAC name is tert-butyl 4-[5-(2-ethoxy-2-oxoethoxy)-2-fluorophenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(2-ethoxy-2-oxoethoxy)-2-fluorophenyl]piperazine-1-carboxylate
PubChem CID20785718
Molecular FormulaC19H27FN2O5
Molecular Weight382.43 g/mol
Exact Mass382.19
IUPAC Nametert-butyl 4-[5-(2-ethoxy-2-oxoethoxy)-2-fluorophenyl]piperazine-1-carboxylate
SMILESCCOC(=O)COc1ccc(F)c(N2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C19H27FN2O5/c1-5-25-17(23)13-26-14-6-7-15(20)16(12-14)21-8-10-22(11-9-21)18(24)27-19(2,3)4/h6-7,12H,5,8-11,13H2,1-4H3
InChIKeyCMYHGAXVQUMKPM-UHFFFAOYSA-N
XLogP2.82
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(2-ethoxy-2-oxoethoxy)-2-fluorophenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(2-ethoxy-2-oxoethoxy)-2-fluorophenyl]piperazine-1-carboxylate (CID 20785718) is tert-butyl 4-[5-(2-ethoxy-2-oxoethoxy)-2-fluorophenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(2-ethoxy-2-oxoethoxy)-2-fluorophenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(2-ethoxy-2-oxoethoxy)-2-fluorophenyl]piperazine-1-carboxylate is CCOC(=O)COc1ccc(F)c(N2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-[5-(2-ethoxy-2-oxoethoxy)-2-fluorophenyl]piperazine-1-carboxylate?
The InChIKey is CMYHGAXVQUMKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN2O5/c1-5-25-17(23)13-26-14-6-7-15(20)16(12-14)21-8-10-22(11-9-21)18(24)27-19(2,3)4/h6-7,12H,5,8-11,13H2,1-4H3.
What are the key properties of tert-butyl 4-[5-(2-ethoxy-2-oxoethoxy)-2-fluorophenyl]piperazine-1-carboxylate?
tert-butyl 4-[5-(2-ethoxy-2-oxoethoxy)-2-fluorophenyl]piperazine-1-carboxylate has a molecular weight of 382.43 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(2-ethoxy-2-oxoethoxy)-2-fluorophenyl]piperazine-1-carboxylate is sourced from PubChem (CID 20785718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).