tert-butyl 3-(4,4-difluoropiperidin-1-yl)azetidine-1-carboxylate

C13H22F2N2O2 — CID 59606161

IUPACtert-butyl 3-(4,4-difluoropiperidin-1-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(N2CCC(F)(F)CC2)C1
InChIInChI=1S/C13H22F2N2O2/c1-12(2,3)19-11(18)17-8-10(9-17)16-6-4-13(14,15)5-7-16/h10H,4-9H2,1-3H3
InChIKeyVSPPNZHFLNKLCC-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.34
Rot. Bonds1

About tert-butyl 3-(4,4-difluoropiperidin-1-yl)azetidine-1-carboxylate

tert-butyl 3-(4,4-difluoropiperidin-1-yl)azetidine-1-carboxylate (PubChem CID 59606161) has the molecular formula C13H22F2N2O2 and a molecular weight of 276.33 g/mol. Its IUPAC name is tert-butyl 3-(4,4-difluoropiperidin-1-yl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4,4-difluoropiperidin-1-yl)azetidine-1-carboxylate
PubChem CID59606161
Molecular FormulaC13H22F2N2O2
Molecular Weight276.33 g/mol
Exact Mass276.16
IUPAC Nametert-butyl 3-(4,4-difluoropiperidin-1-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(N2CCC(F)(F)CC2)C1
InChIInChI=1S/C13H22F2N2O2/c1-12(2,3)19-11(18)17-8-10(9-17)16-6-4-13(14,15)5-7-16/h10H,4-9H2,1-3H3
InChIKeyVSPPNZHFLNKLCC-UHFFFAOYSA-N
XLogP2.34
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4,4-difluoropiperidin-1-yl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4,4-difluoropiperidin-1-yl)azetidine-1-carboxylate (CID 59606161) is tert-butyl 3-(4,4-difluoropiperidin-1-yl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4,4-difluoropiperidin-1-yl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4,4-difluoropiperidin-1-yl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(N2CCC(F)(F)CC2)C1.
What is the InChIKey of tert-butyl 3-(4,4-difluoropiperidin-1-yl)azetidine-1-carboxylate?
The InChIKey is VSPPNZHFLNKLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F2N2O2/c1-12(2,3)19-11(18)17-8-10(9-17)16-6-4-13(14,15)5-7-16/h10H,4-9H2,1-3H3.
What are the key properties of tert-butyl 3-(4,4-difluoropiperidin-1-yl)azetidine-1-carboxylate?
tert-butyl 3-(4,4-difluoropiperidin-1-yl)azetidine-1-carboxylate has a molecular weight of 276.33 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4,4-difluoropiperidin-1-yl)azetidine-1-carboxylate is sourced from PubChem (CID 59606161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).