[(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

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

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Related Compounds

(5-aminopyrazin-2-yl)-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]methanone
CID 121261843
1-[(3S,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-2-hydroxyethanone
CID 121261768
bis(cyclohexyl-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]methanone);cyclopentyl-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]methanone;1-[(4S)-3,3-difluoro-4-propan-2-yloxypiperidin-1-yl]-3-hydroxypropan-1-one;[(2R)-4,4-difluoropyrrolidin-2-yl]-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]methanone;(3S)-3-[(3R)-3-fluoro-4-propan-2-yloxypiperidine-1-carbonyl]cyclopentan-1-one;(3R)-3-[(3R)-3-fluoro-4-propan-2-yloxypiperidine-1-carbonyl]cyclopentan-1-one;[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-(1H-pyrazol-4-yl)methanone;[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-pyrimidin-4-ylmethanone
CID 162281837
(3,5-dimethylpyrazolidin-4-yl)-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]methanone
CID 138525351
[(3S,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]-pyrimidin-4-ylmethanone
CID 97422757
[(3S,4R)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-pyrimidin-4-ylmethanone
CID 97422522
[6-(difluoromethyl)pyrimidin-4-yl]-[(3R)-3-propan-2-yloxypyrrolidin-1-yl]methanone
CID 154770666
[3-(2-methylpyrimidin-4-yl)piperidin-1-yl]-pyrimidin-4-ylmethanone
CID 110114980
1-(pyrimidine-4-carbonyl)piperidin-4-one
CID 130934366
(4-iodo-3,4,5-trimethylpiperidin-1-yl)-pyrimidin-4-ylmethanone
CID 167226848
[(3R,4R,5aS,9aR)-4-hydroxy-4-methyl-3-(methylamino)-2,3,5,5a,6,8,9,9a-octahydrooxepino[3,2-c]pyridin-7-yl]-pyrimidin-4-ylmethanone
CID 110125072
[(1R,6S)-8-(2-chlorobenzoyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-pyrimidin-4-ylmethanone
CID 154851158

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).