tert-butyl 4-(3-fluoro-2-hydroxypropyl)piperazine-1-carboxylate

C12H23FN2O3 — CID 57029399

IUPACtert-butyl 4-(3-fluoro-2-hydroxypropyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC(O)CF)CC1
InChIInChI=1S/C12H23FN2O3/c1-12(2,3)18-11(17)15-6-4-14(5-7-15)9-10(16)8-13/h10,16H,4-9H2,1-3H3
InChIKeyNRIHXKXEGZMQAR-UHFFFAOYSA-N
MW262.32 g/mol
LogP0.87
Rot. Bonds3

About tert-butyl 4-(3-fluoro-2-hydroxypropyl)piperazine-1-carboxylate

tert-butyl 4-(3-fluoro-2-hydroxypropyl)piperazine-1-carboxylate (PubChem CID 57029399) has the molecular formula C12H23FN2O3 and a molecular weight of 262.32 g/mol. Its IUPAC name is tert-butyl 4-(3-fluoro-2-hydroxypropyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-fluoro-2-hydroxypropyl)piperazine-1-carboxylate
PubChem CID57029399
Molecular FormulaC12H23FN2O3
Molecular Weight262.32 g/mol
Exact Mass262.17
IUPAC Nametert-butyl 4-(3-fluoro-2-hydroxypropyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC(O)CF)CC1
InChIInChI=1S/C12H23FN2O3/c1-12(2,3)18-11(17)15-6-4-14(5-7-15)9-10(16)8-13/h10,16H,4-9H2,1-3H3
InChIKeyNRIHXKXEGZMQAR-UHFFFAOYSA-N
XLogP0.87
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-fluoro-2-hydroxypropyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-fluoro-2-hydroxypropyl)piperazine-1-carboxylate (CID 57029399) is tert-butyl 4-(3-fluoro-2-hydroxypropyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-fluoro-2-hydroxypropyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-fluoro-2-hydroxypropyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CC(O)CF)CC1.
What is the InChIKey of tert-butyl 4-(3-fluoro-2-hydroxypropyl)piperazine-1-carboxylate?
The InChIKey is NRIHXKXEGZMQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23FN2O3/c1-12(2,3)18-11(17)15-6-4-14(5-7-15)9-10(16)8-13/h10,16H,4-9H2,1-3H3.
What are the key properties of tert-butyl 4-(3-fluoro-2-hydroxypropyl)piperazine-1-carboxylate?
tert-butyl 4-(3-fluoro-2-hydroxypropyl)piperazine-1-carboxylate has a molecular weight of 262.32 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-fluoro-2-hydroxypropyl)piperazine-1-carboxylate is sourced from PubChem (CID 57029399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).