[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-pyrimidin-4-ylmethanone

C13H18FN3O2 — CID 121261823

IUPAC[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-pyrimidin-4-ylmethanone
SMILESCC(C)O[C@H]1CCN(C(=O)c2ccncn2)C[C@H]1F
InChIInChI=1S/C13H18FN3O2/c1-9(2)19-12-4-6-17(7-10(12)14)13(18)11-3-5-15-8-16-11/h3,5,8-10,12H,4,6-7H2,1-2H3/t10-,12+/m1/s1
InChIKeyFMSUGDVNGPRGOC-PWSUYJOCSA-N
MW267.30 g/mol
LogP1.45
Rot. Bonds3

About [(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-pyrimidin-4-ylmethanone

[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-pyrimidin-4-ylmethanone (PubChem CID 121261823) has the molecular formula C13H18FN3O2 and a molecular weight of 267.30 g/mol. Its IUPAC name is [(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-pyrimidin-4-ylmethanone.

Molecular Properties

Compound Name[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-pyrimidin-4-ylmethanone
PubChem CID121261823
Molecular FormulaC13H18FN3O2
Molecular Weight267.30 g/mol
Exact Mass267.14
IUPAC Name[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-pyrimidin-4-ylmethanone
SMILESCC(C)O[C@H]1CCN(C(=O)c2ccncn2)C[C@H]1F
InChIInChI=1S/C13H18FN3O2/c1-9(2)19-12-4-6-17(7-10(12)14)13(18)11-3-5-15-8-16-11/h3,5,8-10,12H,4,6-7H2,1-2H3/t10-,12+/m1/s1
InChIKeyFMSUGDVNGPRGOC-PWSUYJOCSA-N
XLogP1.45
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-pyrimidin-4-ylmethanone?
The IUPAC name of [(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-pyrimidin-4-ylmethanone (CID 121261823) is [(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-pyrimidin-4-ylmethanone.
What is the SMILES notation for [(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-pyrimidin-4-ylmethanone?
The canonical SMILES for [(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-pyrimidin-4-ylmethanone is CC(C)O[C@H]1CCN(C(=O)c2ccncn2)C[C@H]1F.
What is the InChIKey of [(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-pyrimidin-4-ylmethanone?
The InChIKey is FMSUGDVNGPRGOC-PWSUYJOCSA-N. The full InChI is InChI=1S/C13H18FN3O2/c1-9(2)19-12-4-6-17(7-10(12)14)13(18)11-3-5-15-8-16-11/h3,5,8-10,12H,4,6-7H2,1-2H3/t10-,12+/m1/s1.
What are the key properties of [(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-pyrimidin-4-ylmethanone?
[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-pyrimidin-4-ylmethanone has a molecular weight of 267.30 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-pyrimidin-4-ylmethanone is sourced from PubChem (CID 121261823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).