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

C18H19FN2O2 — CID 110203329

IUPAC(3-fluoro-4-methylphenyl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2C[C@@H](CO)[C@H](c3ccccn3)C2)cc1F
InChIInChI=1S/C18H19FN2O2/c1-12-5-6-13(8-16(12)19)18(23)21-9-14(11-22)15(10-21)17-4-2-3-7-20-17/h2-8,14-15,22H,9-11H2,1H3/t14-,15+/m0/s1
InChIKeyWWDRSSSGBHPPEB-LSDHHAIUSA-N
MW314.36 g/mol
LogP2.38
Rot. Bonds3

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

(3-fluoro-4-methylphenyl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone (PubChem CID 110203329) has the molecular formula C18H19FN2O2 and a molecular weight of 314.36 g/mol. Its IUPAC name is (3-fluoro-4-methylphenyl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-4-methylphenyl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone
PubChem CID110203329
Molecular FormulaC18H19FN2O2
Molecular Weight314.36 g/mol
Exact Mass314.14
IUPAC Name(3-fluoro-4-methylphenyl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2C[C@@H](CO)[C@H](c3ccccn3)C2)cc1F
InChIInChI=1S/C18H19FN2O2/c1-12-5-6-13(8-16(12)19)18(23)21-9-14(11-22)15(10-21)17-4-2-3-7-20-17/h2-8,14-15,22H,9-11H2,1H3/t14-,15+/m0/s1
InChIKeyWWDRSSSGBHPPEB-LSDHHAIUSA-N
XLogP2.38
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methylphenyl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone?
The IUPAC name of (3-fluoro-4-methylphenyl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone (CID 110203329) is (3-fluoro-4-methylphenyl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-fluoro-4-methylphenyl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone?
The canonical SMILES for (3-fluoro-4-methylphenyl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone is Cc1ccc(C(=O)N2C[C@@H](CO)[C@H](c3ccccn3)C2)cc1F.
What is the InChIKey of (3-fluoro-4-methylphenyl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone?
The InChIKey is WWDRSSSGBHPPEB-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H19FN2O2/c1-12-5-6-13(8-16(12)19)18(23)21-9-14(11-22)15(10-21)17-4-2-3-7-20-17/h2-8,14-15,22H,9-11H2,1H3/t14-,15+/m0/s1.
What are the key properties of (3-fluoro-4-methylphenyl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone?
(3-fluoro-4-methylphenyl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone has a molecular weight of 314.36 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methylphenyl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 110203329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).