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

C17H25FN2O3 — CID 53439955

IUPACtert-butyl 4-[1-(4-fluorophenyl)-2-hydroxyethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(CO)c2ccc(F)cc2)CC1
InChIInChI=1S/C17H25FN2O3/c1-17(2,3)23-16(22)20-10-8-19(9-11-20)15(12-21)13-4-6-14(18)7-5-13/h4-7,15,21H,8-12H2,1-3H3
InChIKeyPEOAEYYVBAITME-UHFFFAOYSA-N
MW324.40 g/mol
LogP2.41
Rot. Bonds3

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

tert-butyl 4-[1-(4-fluorophenyl)-2-hydroxyethyl]piperazine-1-carboxylate (PubChem CID 53439955) has the molecular formula C17H25FN2O3 and a molecular weight of 324.40 g/mol. Its IUPAC name is tert-butyl 4-[1-(4-fluorophenyl)-2-hydroxyethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(4-fluorophenyl)-2-hydroxyethyl]piperazine-1-carboxylate
PubChem CID53439955
Molecular FormulaC17H25FN2O3
Molecular Weight324.40 g/mol
Exact Mass324.18
IUPAC Nametert-butyl 4-[1-(4-fluorophenyl)-2-hydroxyethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(CO)c2ccc(F)cc2)CC1
InChIInChI=1S/C17H25FN2O3/c1-17(2,3)23-16(22)20-10-8-19(9-11-20)15(12-21)13-4-6-14(18)7-5-13/h4-7,15,21H,8-12H2,1-3H3
InChIKeyPEOAEYYVBAITME-UHFFFAOYSA-N
XLogP2.41
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(4-fluorophenyl)-2-hydroxyethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(4-fluorophenyl)-2-hydroxyethyl]piperazine-1-carboxylate (CID 53439955) is tert-butyl 4-[1-(4-fluorophenyl)-2-hydroxyethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(4-fluorophenyl)-2-hydroxyethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(4-fluorophenyl)-2-hydroxyethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(CO)c2ccc(F)cc2)CC1.
What is the InChIKey of tert-butyl 4-[1-(4-fluorophenyl)-2-hydroxyethyl]piperazine-1-carboxylate?
The InChIKey is PEOAEYYVBAITME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O3/c1-17(2,3)23-16(22)20-10-8-19(9-11-20)15(12-21)13-4-6-14(18)7-5-13/h4-7,15,21H,8-12H2,1-3H3.
What are the key properties of tert-butyl 4-[1-(4-fluorophenyl)-2-hydroxyethyl]piperazine-1-carboxylate?
tert-butyl 4-[1-(4-fluorophenyl)-2-hydroxyethyl]piperazine-1-carboxylate has a molecular weight of 324.40 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(4-fluorophenyl)-2-hydroxyethyl]piperazine-1-carboxylate is sourced from PubChem (CID 53439955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).