tert-butyl 4-fluoro-4-(piperazin-1-ylmethyl)piperidine-1-carboxylate

C15H28FN3O2 — CID 165137341

IUPACtert-butyl 4-fluoro-4-(piperazin-1-ylmethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(CN2CCNCC2)CC1
InChIInChI=1S/C15H28FN3O2/c1-14(2,3)21-13(20)19-8-4-15(16,5-9-19)12-18-10-6-17-7-11-18/h17H,4-12H2,1-3H3
InChIKeyDXICBUPBQIEXMZ-UHFFFAOYSA-N
MW301.41 g/mol
LogP1.63
Rot. Bonds2

About tert-butyl 4-fluoro-4-(piperazin-1-ylmethyl)piperidine-1-carboxylate

tert-butyl 4-fluoro-4-(piperazin-1-ylmethyl)piperidine-1-carboxylate (PubChem CID 165137341) has the molecular formula C15H28FN3O2 and a molecular weight of 301.41 g/mol. Its IUPAC name is tert-butyl 4-fluoro-4-(piperazin-1-ylmethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-fluoro-4-(piperazin-1-ylmethyl)piperidine-1-carboxylate
PubChem CID165137341
Molecular FormulaC15H28FN3O2
Molecular Weight301.41 g/mol
Exact Mass301.22
IUPAC Nametert-butyl 4-fluoro-4-(piperazin-1-ylmethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(CN2CCNCC2)CC1
InChIInChI=1S/C15H28FN3O2/c1-14(2,3)21-13(20)19-8-4-15(16,5-9-19)12-18-10-6-17-7-11-18/h17H,4-12H2,1-3H3
InChIKeyDXICBUPBQIEXMZ-UHFFFAOYSA-N
XLogP1.63
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluoro-4-(piperazin-1-ylmethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-fluoro-4-(piperazin-1-ylmethyl)piperidine-1-carboxylate (CID 165137341) is tert-butyl 4-fluoro-4-(piperazin-1-ylmethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-fluoro-4-(piperazin-1-ylmethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-fluoro-4-(piperazin-1-ylmethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)(CN2CCNCC2)CC1.
What is the InChIKey of tert-butyl 4-fluoro-4-(piperazin-1-ylmethyl)piperidine-1-carboxylate?
The InChIKey is DXICBUPBQIEXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28FN3O2/c1-14(2,3)21-13(20)19-8-4-15(16,5-9-19)12-18-10-6-17-7-11-18/h17H,4-12H2,1-3H3.
What are the key properties of tert-butyl 4-fluoro-4-(piperazin-1-ylmethyl)piperidine-1-carboxylate?
tert-butyl 4-fluoro-4-(piperazin-1-ylmethyl)piperidine-1-carboxylate has a molecular weight of 301.41 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-fluoro-4-(piperazin-1-ylmethyl)piperidine-1-carboxylate is sourced from PubChem (CID 165137341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).