[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-pyridin-3-yloxyphenyl)methanone

C17H17FN2O3 — CID 128988547

IUPAC[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-pyridin-3-yloxyphenyl)methanone
SMILESO=C(c1ccc(Oc2cccnc2)cc1)N1C[C@@H](F)C[C@H]1CO
InChIInChI=1S/C17H17FN2O3/c18-13-8-14(11-21)20(10-13)17(22)12-3-5-15(6-4-12)23-16-2-1-7-19-9-16/h1-7,9,13-14,21H,8,10-11H2/t13-,14-/m0/s1
InChIKeyWTKNLLBVJTVAGZ-KBPBESRZSA-N
MW316.33 g/mol
LogP2.42
Rot. Bonds4

About [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-pyridin-3-yloxyphenyl)methanone

[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-pyridin-3-yloxyphenyl)methanone (PubChem CID 128988547) has the molecular formula C17H17FN2O3 and a molecular weight of 316.33 g/mol. Its IUPAC name is [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-pyridin-3-yloxyphenyl)methanone.

Molecular Properties

Compound Name[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-pyridin-3-yloxyphenyl)methanone
PubChem CID128988547
Molecular FormulaC17H17FN2O3
Molecular Weight316.33 g/mol
Exact Mass316.12
IUPAC Name[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-pyridin-3-yloxyphenyl)methanone
SMILESO=C(c1ccc(Oc2cccnc2)cc1)N1C[C@@H](F)C[C@H]1CO
InChIInChI=1S/C17H17FN2O3/c18-13-8-14(11-21)20(10-13)17(22)12-3-5-15(6-4-12)23-16-2-1-7-19-9-16/h1-7,9,13-14,21H,8,10-11H2/t13-,14-/m0/s1
InChIKeyWTKNLLBVJTVAGZ-KBPBESRZSA-N
XLogP2.42
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 128988217
[2-(2-hydroxyethyl)piperidin-1-yl]-(4-pyridin-3-yloxyphenyl)methanone
CID 110906671
[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 128988229
2-[(3S)-4-(4-pyridin-3-yloxybenzoyl)morpholin-3-yl]acetic acid
CID 129469711
1-[4-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]imidazolidin-2-one
CID 128988563
[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(3-phenylmethoxyphenyl)methanone
CID 128988243
3-[4-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]-1H-imidazol-2-one
CID 138045693
[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(4-pyridin-3-yloxyphenyl)methanone
CID 124738838
4-pyridin-3-yloxybenzoic acid
CID 22261667
[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-isoquinolin-1-ylmethanone
CID 128988214
1-(4-pyridin-3-yloxyphenyl)ethanone
CID 3016094
3-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyridine
CID 54319796

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-pyridin-3-yloxyphenyl)methanone?
The IUPAC name of [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-pyridin-3-yloxyphenyl)methanone (CID 128988547) is [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-pyridin-3-yloxyphenyl)methanone.
What is the SMILES notation for [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-pyridin-3-yloxyphenyl)methanone?
The canonical SMILES for [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-pyridin-3-yloxyphenyl)methanone is O=C(c1ccc(Oc2cccnc2)cc1)N1C[C@@H](F)C[C@H]1CO.
What is the InChIKey of [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-pyridin-3-yloxyphenyl)methanone?
The InChIKey is WTKNLLBVJTVAGZ-KBPBESRZSA-N. The full InChI is InChI=1S/C17H17FN2O3/c18-13-8-14(11-21)20(10-13)17(22)12-3-5-15(6-4-12)23-16-2-1-7-19-9-16/h1-7,9,13-14,21H,8,10-11H2/t13-,14-/m0/s1.
What are the key properties of [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-pyridin-3-yloxyphenyl)methanone?
[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-pyridin-3-yloxyphenyl)methanone has a molecular weight of 316.33 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-pyridin-3-yloxyphenyl)methanone is sourced from PubChem (CID 128988547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).