[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone

C12H15FN2O2 — CID 128988217

IUPAC[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone
SMILESCc1ccc(C(=O)N2C[C@@H](F)C[C@H]2CO)cn1
InChIInChI=1S/C12H15FN2O2/c1-8-2-3-9(5-14-8)12(17)15-6-10(13)4-11(15)7-16/h2-3,5,10-11,16H,4,6-7H2,1H3/t10-,11-/m0/s1
InChIKeyROGXVEAIZQWGAS-QWRGUYRKSA-N
MW238.26 g/mol
LogP0.93
Rot. Bonds2

About [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone

[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone (PubChem CID 128988217) has the molecular formula C12H15FN2O2 and a molecular weight of 238.26 g/mol. Its IUPAC name is [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone
PubChem CID128988217
Molecular FormulaC12H15FN2O2
Molecular Weight238.26 g/mol
Exact Mass238.11
IUPAC Name[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone
SMILESCc1ccc(C(=O)N2C[C@@H](F)C[C@H]2CO)cn1
InChIInChI=1S/C12H15FN2O2/c1-8-2-3-9(5-14-8)12(17)15-6-10(13)4-11(15)7-16/h2-3,5,10-11,16H,4,6-7H2,1H3/t10-,11-/m0/s1
InChIKeyROGXVEAIZQWGAS-QWRGUYRKSA-N
XLogP0.93
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 128988229
[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-pyridin-3-yloxyphenyl)methanone
CID 128988547
[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[1-(2-methylpropyl)pyrazol-4-yl]methanone
CID 128988399
[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 128988349
(2,5-diethylpiperazin-1-yl)-(6-methyl-3-pyridinyl)methanone
CID 64978507
1-[4-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]imidazolidin-2-one
CID 128988563
3-[4-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]-1H-imidazol-2-one
CID 138045693
[2-(3-hydroxypropyl)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 62468426
(1-cyclohexyl-5-methylpyrazol-4-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 128988276
[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 128988324
(3-aminoazetidin-1-yl)-(6-methyl-3-pyridinyl)methanone
CID 63753826
[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(3-phenylmethoxyphenyl)methanone
CID 128988243

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone?
The IUPAC name of [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone (CID 128988217) is [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone.
What is the SMILES notation for [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone?
The canonical SMILES for [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone is Cc1ccc(C(=O)N2C[C@@H](F)C[C@H]2CO)cn1.
What is the InChIKey of [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone?
The InChIKey is ROGXVEAIZQWGAS-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H15FN2O2/c1-8-2-3-9(5-14-8)12(17)15-6-10(13)4-11(15)7-16/h2-3,5,10-11,16H,4,6-7H2,1H3/t10-,11-/m0/s1.
What are the key properties of [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone?
[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone has a molecular weight of 238.26 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone is sourced from PubChem (CID 128988217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).