tert-butyl 3-(2-fluoroethyl)-3-(hydroxymethyl)piperazine-1-carboxylate

C12H23FN2O3 — CID 165469420

IUPACtert-butyl 3-(2-fluoroethyl)-3-(hydroxymethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNC(CO)(CCF)C1
InChIInChI=1S/C12H23FN2O3/c1-11(2,3)18-10(17)15-7-6-14-12(8-15,9-16)4-5-13/h14,16H,4-9H2,1-3H3
InChIKeyMWVNKOQBYDBDOZ-UHFFFAOYSA-N
MW262.32 g/mol
LogP0.92
Rot. Bonds3

About tert-butyl 3-(2-fluoroethyl)-3-(hydroxymethyl)piperazine-1-carboxylate

tert-butyl 3-(2-fluoroethyl)-3-(hydroxymethyl)piperazine-1-carboxylate (PubChem CID 165469420) has the molecular formula C12H23FN2O3 and a molecular weight of 262.32 g/mol. Its IUPAC name is tert-butyl 3-(2-fluoroethyl)-3-(hydroxymethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-fluoroethyl)-3-(hydroxymethyl)piperazine-1-carboxylate
PubChem CID165469420
Molecular FormulaC12H23FN2O3
Molecular Weight262.32 g/mol
Exact Mass262.17
IUPAC Nametert-butyl 3-(2-fluoroethyl)-3-(hydroxymethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNC(CO)(CCF)C1
InChIInChI=1S/C12H23FN2O3/c1-11(2,3)18-10(17)15-7-6-14-12(8-15,9-16)4-5-13/h14,16H,4-9H2,1-3H3
InChIKeyMWVNKOQBYDBDOZ-UHFFFAOYSA-N
XLogP0.92
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-fluoroethyl)-3-(hydroxymethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-fluoroethyl)-3-(hydroxymethyl)piperazine-1-carboxylate (CID 165469420) is tert-butyl 3-(2-fluoroethyl)-3-(hydroxymethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-fluoroethyl)-3-(hydroxymethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-fluoroethyl)-3-(hydroxymethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCNC(CO)(CCF)C1.
What is the InChIKey of tert-butyl 3-(2-fluoroethyl)-3-(hydroxymethyl)piperazine-1-carboxylate?
The InChIKey is MWVNKOQBYDBDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23FN2O3/c1-11(2,3)18-10(17)15-7-6-14-12(8-15,9-16)4-5-13/h14,16H,4-9H2,1-3H3.
What are the key properties of tert-butyl 3-(2-fluoroethyl)-3-(hydroxymethyl)piperazine-1-carboxylate?
tert-butyl 3-(2-fluoroethyl)-3-(hydroxymethyl)piperazine-1-carboxylate has a molecular weight of 262.32 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-fluoroethyl)-3-(hydroxymethyl)piperazine-1-carboxylate is sourced from PubChem (CID 165469420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).