tert-butyl 4-[1-(4-fluorophenyl)-2-methoxyethyl]piperazine-1-carboxylate

C18H27FN2O3 — CID 54110028

IUPACtert-butyl 4-[1-(4-fluorophenyl)-2-methoxyethyl]piperazine-1-carboxylate
SMILESCOCC(c1ccc(F)cc1)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H27FN2O3/c1-18(2,3)24-17(22)21-11-9-20(10-12-21)16(13-23-4)14-5-7-15(19)8-6-14/h5-8,16H,9-13H2,1-4H3
InChIKeyNGLCANCKUVAALV-UHFFFAOYSA-N
MW338.42 g/mol
LogP3.07
Rot. Bonds4

About tert-butyl 4-[1-(4-fluorophenyl)-2-methoxyethyl]piperazine-1-carboxylate

tert-butyl 4-[1-(4-fluorophenyl)-2-methoxyethyl]piperazine-1-carboxylate (PubChem CID 54110028) has the molecular formula C18H27FN2O3 and a molecular weight of 338.42 g/mol. Its IUPAC name is tert-butyl 4-[1-(4-fluorophenyl)-2-methoxyethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(4-fluorophenyl)-2-methoxyethyl]piperazine-1-carboxylate
PubChem CID54110028
Molecular FormulaC18H27FN2O3
Molecular Weight338.42 g/mol
Exact Mass338.20
IUPAC Nametert-butyl 4-[1-(4-fluorophenyl)-2-methoxyethyl]piperazine-1-carboxylate
SMILESCOCC(c1ccc(F)cc1)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H27FN2O3/c1-18(2,3)24-17(22)21-11-9-20(10-12-21)16(13-23-4)14-5-7-15(19)8-6-14/h5-8,16H,9-13H2,1-4H3
InChIKeyNGLCANCKUVAALV-UHFFFAOYSA-N
XLogP3.07
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(4-fluorophenyl)-2-methoxyethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(4-fluorophenyl)-2-methoxyethyl]piperazine-1-carboxylate (CID 54110028) is tert-butyl 4-[1-(4-fluorophenyl)-2-methoxyethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(4-fluorophenyl)-2-methoxyethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(4-fluorophenyl)-2-methoxyethyl]piperazine-1-carboxylate is COCC(c1ccc(F)cc1)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[1-(4-fluorophenyl)-2-methoxyethyl]piperazine-1-carboxylate?
The InChIKey is NGLCANCKUVAALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN2O3/c1-18(2,3)24-17(22)21-11-9-20(10-12-21)16(13-23-4)14-5-7-15(19)8-6-14/h5-8,16H,9-13H2,1-4H3.
What are the key properties of tert-butyl 4-[1-(4-fluorophenyl)-2-methoxyethyl]piperazine-1-carboxylate?
tert-butyl 4-[1-(4-fluorophenyl)-2-methoxyethyl]piperazine-1-carboxylate has a molecular weight of 338.42 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(4-fluorophenyl)-2-methoxyethyl]piperazine-1-carboxylate is sourced from PubChem (CID 54110028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).