tert-butyl 4-[(3,3-difluoropiperidin-4-yl)methyl]piperazine-1-carboxylate

C15H27F2N3O2 — CID 170629313

IUPACtert-butyl 4-[(3,3-difluoropiperidin-4-yl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC2CCNCC2(F)F)CC1
InChIInChI=1S/C15H27F2N3O2/c1-14(2,3)22-13(21)20-8-6-19(7-9-20)10-12-4-5-18-11-15(12,16)17/h12,18H,4-11H2,1-3H3
InChIKeyOXFNHEHFVQBVCX-UHFFFAOYSA-N
MW319.40 g/mol
LogP1.78
Rot. Bonds2

About tert-butyl 4-[(3,3-difluoropiperidin-4-yl)methyl]piperazine-1-carboxylate

tert-butyl 4-[(3,3-difluoropiperidin-4-yl)methyl]piperazine-1-carboxylate (PubChem CID 170629313) has the molecular formula C15H27F2N3O2 and a molecular weight of 319.40 g/mol. Its IUPAC name is tert-butyl 4-[(3,3-difluoropiperidin-4-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3,3-difluoropiperidin-4-yl)methyl]piperazine-1-carboxylate
PubChem CID170629313
Molecular FormulaC15H27F2N3O2
Molecular Weight319.40 g/mol
Exact Mass319.21
IUPAC Nametert-butyl 4-[(3,3-difluoropiperidin-4-yl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC2CCNCC2(F)F)CC1
InChIInChI=1S/C15H27F2N3O2/c1-14(2,3)22-13(21)20-8-6-19(7-9-20)10-12-4-5-18-11-15(12,16)17/h12,18H,4-11H2,1-3H3
InChIKeyOXFNHEHFVQBVCX-UHFFFAOYSA-N
XLogP1.78
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3,3-difluoropiperidin-4-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3,3-difluoropiperidin-4-yl)methyl]piperazine-1-carboxylate (CID 170629313) is tert-butyl 4-[(3,3-difluoropiperidin-4-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3,3-difluoropiperidin-4-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3,3-difluoropiperidin-4-yl)methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CC2CCNCC2(F)F)CC1.
What is the InChIKey of tert-butyl 4-[(3,3-difluoropiperidin-4-yl)methyl]piperazine-1-carboxylate?
The InChIKey is OXFNHEHFVQBVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F2N3O2/c1-14(2,3)22-13(21)20-8-6-19(7-9-20)10-12-4-5-18-11-15(12,16)17/h12,18H,4-11H2,1-3H3.
What are the key properties of tert-butyl 4-[(3,3-difluoropiperidin-4-yl)methyl]piperazine-1-carboxylate?
tert-butyl 4-[(3,3-difluoropiperidin-4-yl)methyl]piperazine-1-carboxylate has a molecular weight of 319.40 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3,3-difluoropiperidin-4-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 170629313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).