[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxypyrrolidin-1-yl]-(4-methylpyrimidin-5-yl)methanone

C16H16FN3O3 — CID 110146828

IUPAC[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxypyrrolidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
SMILESCc1ncncc1C(=O)N1C[C@@H](O)[C@H](Oc2cccc(F)c2)C1
InChIInChI=1S/C16H16FN3O3/c1-10-13(6-18-9-19-10)16(22)20-7-14(21)15(8-20)23-12-4-2-3-11(17)5-12/h2-6,9,14-15,21H,7-8H2,1H3/t14-,15-/m1/s1
InChIKeyJJSDDGQHNFYHJI-HUUCEWRRSA-N
MW317.32 g/mol
LogP1.19
Rot. Bonds3

About [(3R,4R)-3-(3-fluorophenoxy)-4-hydroxypyrrolidin-1-yl]-(4-methylpyrimidin-5-yl)methanone

[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxypyrrolidin-1-yl]-(4-methylpyrimidin-5-yl)methanone (PubChem CID 110146828) has the molecular formula C16H16FN3O3 and a molecular weight of 317.32 g/mol. Its IUPAC name is [(3R,4R)-3-(3-fluorophenoxy)-4-hydroxypyrrolidin-1-yl]-(4-methylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxypyrrolidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
PubChem CID110146828
Molecular FormulaC16H16FN3O3
Molecular Weight317.32 g/mol
Exact Mass317.12
IUPAC Name[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxypyrrolidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
SMILESCc1ncncc1C(=O)N1C[C@@H](O)[C@H](Oc2cccc(F)c2)C1
InChIInChI=1S/C16H16FN3O3/c1-10-13(6-18-9-19-10)16(22)20-7-14(21)15(8-20)23-12-4-2-3-11(17)5-12/h2-6,9,14-15,21H,7-8H2,1H3/t14-,15-/m1/s1
InChIKeyJJSDDGQHNFYHJI-HUUCEWRRSA-N
XLogP1.19
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxypyrrolidin-1-yl]-pyrimidin-4-ylmethanone
CID 110146581
(5-fluoro-2-methoxyphenyl)-[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxypyrrolidin-1-yl]methanone
CID 110147202
N-[(1R,2S,3S)-3-(3-fluorophenoxy)-2-hydroxycyclohexyl]-N,4-dimethylpyrimidine-5-carboxamide
CID 110146827
[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxypyrrolidin-1-yl]-(1H-indazol-3-yl)methanone
CID 110147125
1-[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxypyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 110146883
1-[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxypyrrolidin-1-yl]-2-imidazol-1-ylethanone
CID 110146632
3-[(3R,4R)-4-hydroxy-1-(3-methylpyridine-2-carbonyl)pyrrolidin-3-yl]oxybenzoic acid
CID 110146812
[(3R)-3-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
CID 125020355
3-[(3R,4R)-4-hydroxy-1-(5-methyl-1,3-oxazole-4-carbonyl)pyrrolidin-3-yl]oxybenzoic acid
CID 110146718
[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
CID 110146823
[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 110145191
[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 110159437

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(3-fluorophenoxy)-4-hydroxypyrrolidin-1-yl]-(4-methylpyrimidin-5-yl)methanone?
The IUPAC name of [(3R,4R)-3-(3-fluorophenoxy)-4-hydroxypyrrolidin-1-yl]-(4-methylpyrimidin-5-yl)methanone (CID 110146828) is [(3R,4R)-3-(3-fluorophenoxy)-4-hydroxypyrrolidin-1-yl]-(4-methylpyrimidin-5-yl)methanone.
What is the SMILES notation for [(3R,4R)-3-(3-fluorophenoxy)-4-hydroxypyrrolidin-1-yl]-(4-methylpyrimidin-5-yl)methanone?
The canonical SMILES for [(3R,4R)-3-(3-fluorophenoxy)-4-hydroxypyrrolidin-1-yl]-(4-methylpyrimidin-5-yl)methanone is Cc1ncncc1C(=O)N1C[C@@H](O)[C@H](Oc2cccc(F)c2)C1.
What is the InChIKey of [(3R,4R)-3-(3-fluorophenoxy)-4-hydroxypyrrolidin-1-yl]-(4-methylpyrimidin-5-yl)methanone?
The InChIKey is JJSDDGQHNFYHJI-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H16FN3O3/c1-10-13(6-18-9-19-10)16(22)20-7-14(21)15(8-20)23-12-4-2-3-11(17)5-12/h2-6,9,14-15,21H,7-8H2,1H3/t14-,15-/m1/s1.
What are the key properties of [(3R,4R)-3-(3-fluorophenoxy)-4-hydroxypyrrolidin-1-yl]-(4-methylpyrimidin-5-yl)methanone?
[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxypyrrolidin-1-yl]-(4-methylpyrimidin-5-yl)methanone has a molecular weight of 317.32 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(3-fluorophenoxy)-4-hydroxypyrrolidin-1-yl]-(4-methylpyrimidin-5-yl)methanone is sourced from PubChem (CID 110146828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).