tert-butyl (2R)-2-(5-fluoro-2-methoxypyrimidin-4-yl)-4-piperidin-4-ylpiperidine-1-carboxylate

C20H31FN4O3 — CID 69090018

IUPACtert-butyl (2R)-2-(5-fluoro-2-methoxypyrimidin-4-yl)-4-piperidin-4-ylpiperidine-1-carboxylate
SMILESCOc1ncc(F)c([C@H]2CC(C3CCNCC3)CCN2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C20H31FN4O3/c1-20(2,3)28-19(26)25-10-7-14(13-5-8-22-9-6-13)11-16(25)17-15(21)12-23-18(24-17)27-4/h12-14,16,22H,5-11H2,1-4H3/t14?,16-/m1/s1
InChIKeyLNKNJTQCJZOEEL-BZSJEYESSA-N
MW394.49 g/mol
LogP3.31
Rot. Bonds3

About tert-butyl (2R)-2-(5-fluoro-2-methoxypyrimidin-4-yl)-4-piperidin-4-ylpiperidine-1-carboxylate

tert-butyl (2R)-2-(5-fluoro-2-methoxypyrimidin-4-yl)-4-piperidin-4-ylpiperidine-1-carboxylate (PubChem CID 69090018) has the molecular formula C20H31FN4O3 and a molecular weight of 394.49 g/mol. Its IUPAC name is tert-butyl (2R)-2-(5-fluoro-2-methoxypyrimidin-4-yl)-4-piperidin-4-ylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-(5-fluoro-2-methoxypyrimidin-4-yl)-4-piperidin-4-ylpiperidine-1-carboxylate
PubChem CID69090018
Molecular FormulaC20H31FN4O3
Molecular Weight394.49 g/mol
Exact Mass394.24
IUPAC Nametert-butyl (2R)-2-(5-fluoro-2-methoxypyrimidin-4-yl)-4-piperidin-4-ylpiperidine-1-carboxylate
SMILESCOc1ncc(F)c([C@H]2CC(C3CCNCC3)CCN2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C20H31FN4O3/c1-20(2,3)28-19(26)25-10-7-14(13-5-8-22-9-6-13)11-16(25)17-15(21)12-23-18(24-17)27-4/h12-14,16,22H,5-11H2,1-4H3/t14?,16-/m1/s1
InChIKeyLNKNJTQCJZOEEL-BZSJEYESSA-N
XLogP3.31
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-(5-fluoro-2-methoxypyrimidin-4-yl)-4-piperidin-4-ylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-(5-fluoro-2-methoxypyrimidin-4-yl)-4-piperidin-4-ylpiperidine-1-carboxylate (CID 69090018) is tert-butyl (2R)-2-(5-fluoro-2-methoxypyrimidin-4-yl)-4-piperidin-4-ylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-(5-fluoro-2-methoxypyrimidin-4-yl)-4-piperidin-4-ylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-(5-fluoro-2-methoxypyrimidin-4-yl)-4-piperidin-4-ylpiperidine-1-carboxylate is COc1ncc(F)c([C@H]2CC(C3CCNCC3)CCN2C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl (2R)-2-(5-fluoro-2-methoxypyrimidin-4-yl)-4-piperidin-4-ylpiperidine-1-carboxylate?
The InChIKey is LNKNJTQCJZOEEL-BZSJEYESSA-N. The full InChI is InChI=1S/C20H31FN4O3/c1-20(2,3)28-19(26)25-10-7-14(13-5-8-22-9-6-13)11-16(25)17-15(21)12-23-18(24-17)27-4/h12-14,16,22H,5-11H2,1-4H3/t14?,16-/m1/s1.
What are the key properties of tert-butyl (2R)-2-(5-fluoro-2-methoxypyrimidin-4-yl)-4-piperidin-4-ylpiperidine-1-carboxylate?
tert-butyl (2R)-2-(5-fluoro-2-methoxypyrimidin-4-yl)-4-piperidin-4-ylpiperidine-1-carboxylate has a molecular weight of 394.49 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-(5-fluoro-2-methoxypyrimidin-4-yl)-4-piperidin-4-ylpiperidine-1-carboxylate is sourced from PubChem (CID 69090018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).