tert-butyl 4-[1-(5-fluoro-2-methoxypyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate

C20H31FN4O3 — CID 59178882

IUPACtert-butyl 4-[1-(5-fluoro-2-methoxypyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate
SMILESCOc1ncc(F)c(N2CCC(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)n1
InChIInChI=1S/C20H31FN4O3/c1-20(2,3)28-19(26)25-11-7-15(8-12-25)14-5-9-24(10-6-14)17-16(21)13-22-18(23-17)27-4/h13-15H,5-12H2,1-4H3
InChIKeyMNYIVYPOMBLYDE-UHFFFAOYSA-N
MW394.49 g/mol
LogP3.49
Rot. Bonds3

About tert-butyl 4-[1-(5-fluoro-2-methoxypyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate

tert-butyl 4-[1-(5-fluoro-2-methoxypyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate (PubChem CID 59178882) has the molecular formula C20H31FN4O3 and a molecular weight of 394.49 g/mol. Its IUPAC name is tert-butyl 4-[1-(5-fluoro-2-methoxypyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(5-fluoro-2-methoxypyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate
PubChem CID59178882
Molecular FormulaC20H31FN4O3
Molecular Weight394.49 g/mol
Exact Mass394.24
IUPAC Nametert-butyl 4-[1-(5-fluoro-2-methoxypyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate
SMILESCOc1ncc(F)c(N2CCC(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)n1
InChIInChI=1S/C20H31FN4O3/c1-20(2,3)28-19(26)25-11-7-15(8-12-25)14-5-9-24(10-6-14)17-16(21)13-22-18(23-17)27-4/h13-15H,5-12H2,1-4H3
InChIKeyMNYIVYPOMBLYDE-UHFFFAOYSA-N
XLogP3.49
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(5-fluoro-2-methoxypyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(5-fluoro-2-methoxypyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate (CID 59178882) is tert-butyl 4-[1-(5-fluoro-2-methoxypyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(5-fluoro-2-methoxypyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(5-fluoro-2-methoxypyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate is COc1ncc(F)c(N2CCC(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)n1.
What is the InChIKey of tert-butyl 4-[1-(5-fluoro-2-methoxypyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate?
The InChIKey is MNYIVYPOMBLYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FN4O3/c1-20(2,3)28-19(26)25-11-7-15(8-12-25)14-5-9-24(10-6-14)17-16(21)13-22-18(23-17)27-4/h13-15H,5-12H2,1-4H3.
What are the key properties of tert-butyl 4-[1-(5-fluoro-2-methoxypyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-(5-fluoro-2-methoxypyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate has a molecular weight of 394.49 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(5-fluoro-2-methoxypyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 59178882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).