tert-butyl N-[4-(4,4-difluoropiperidin-1-yl)-6-(oxan-2-yloxymethyl)-2-pyridinyl]carbamate

C21H31F2N3O4 — CID 66599834

IUPACtert-butyl N-[4-(4,4-difluoropiperidin-1-yl)-6-(oxan-2-yloxymethyl)-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(N2CCC(F)(F)CC2)cc(COC2CCCCO2)n1
InChIInChI=1S/C21H31F2N3O4/c1-20(2,3)30-19(27)25-17-13-16(26-9-7-21(22,23)8-10-26)12-15(24-17)14-29-18-6-4-5-11-28-18/h12-13,18H,4-11,14H2,1-3H3,(H,24,25,27)
InChIKeyWXVGSTKMOBFFCF-UHFFFAOYSA-N
MW427.49 g/mol
LogP4.71
Rot. Bonds5

About tert-butyl N-[4-(4,4-difluoropiperidin-1-yl)-6-(oxan-2-yloxymethyl)-2-pyridinyl]carbamate

tert-butyl N-[4-(4,4-difluoropiperidin-1-yl)-6-(oxan-2-yloxymethyl)-2-pyridinyl]carbamate (PubChem CID 66599834) has the molecular formula C21H31F2N3O4 and a molecular weight of 427.49 g/mol. Its IUPAC name is tert-butyl N-[4-(4,4-difluoropiperidin-1-yl)-6-(oxan-2-yloxymethyl)-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(4,4-difluoropiperidin-1-yl)-6-(oxan-2-yloxymethyl)-2-pyridinyl]carbamate
PubChem CID66599834
Molecular FormulaC21H31F2N3O4
Molecular Weight427.49 g/mol
Exact Mass427.23
IUPAC Nametert-butyl N-[4-(4,4-difluoropiperidin-1-yl)-6-(oxan-2-yloxymethyl)-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(N2CCC(F)(F)CC2)cc(COC2CCCCO2)n1
InChIInChI=1S/C21H31F2N3O4/c1-20(2,3)30-19(27)25-17-13-16(26-9-7-21(22,23)8-10-26)12-15(24-17)14-29-18-6-4-5-11-28-18/h12-13,18H,4-11,14H2,1-3H3,(H,24,25,27)
InChIKeyWXVGSTKMOBFFCF-UHFFFAOYSA-N
XLogP4.71
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(4,4-difluoropiperidin-1-yl)-6-(oxan-2-yloxymethyl)-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[4-(4,4-difluoropiperidin-1-yl)-6-(oxan-2-yloxymethyl)-2-pyridinyl]carbamate (CID 66599834) is tert-butyl N-[4-(4,4-difluoropiperidin-1-yl)-6-(oxan-2-yloxymethyl)-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(4,4-difluoropiperidin-1-yl)-6-(oxan-2-yloxymethyl)-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(4,4-difluoropiperidin-1-yl)-6-(oxan-2-yloxymethyl)-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cc(N2CCC(F)(F)CC2)cc(COC2CCCCO2)n1.
What is the InChIKey of tert-butyl N-[4-(4,4-difluoropiperidin-1-yl)-6-(oxan-2-yloxymethyl)-2-pyridinyl]carbamate?
The InChIKey is WXVGSTKMOBFFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F2N3O4/c1-20(2,3)30-19(27)25-17-13-16(26-9-7-21(22,23)8-10-26)12-15(24-17)14-29-18-6-4-5-11-28-18/h12-13,18H,4-11,14H2,1-3H3,(H,24,25,27).
What are the key properties of tert-butyl N-[4-(4,4-difluoropiperidin-1-yl)-6-(oxan-2-yloxymethyl)-2-pyridinyl]carbamate?
tert-butyl N-[4-(4,4-difluoropiperidin-1-yl)-6-(oxan-2-yloxymethyl)-2-pyridinyl]carbamate has a molecular weight of 427.49 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(4,4-difluoropiperidin-1-yl)-6-(oxan-2-yloxymethyl)-2-pyridinyl]carbamate is sourced from PubChem (CID 66599834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).