2-(4-fluoro-3-methylphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethanone

C20H29FN2O2 — CID 72877636

IUPAC2-(4-fluoro-3-methylphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
SMILESCc1cc(CC(=O)N2C[C@@H](CN3CCCCC3)[C@@H](CO)C2)ccc1F
InChIInChI=1S/C20H29FN2O2/c1-15-9-16(5-6-19(15)21)10-20(25)23-12-17(18(13-23)14-24)11-22-7-3-2-4-8-22/h5-6,9,17-18,24H,2-4,7-8,10-14H2,1H3/t17-,18-/m1/s1
InChIKeyVAYODLXYLZIHKX-QZTJIDSGSA-N
MW348.46 g/mol
LogP2.23
Rot. Bonds5

About 2-(4-fluoro-3-methylphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethanone

2-(4-fluoro-3-methylphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethanone (PubChem CID 72877636) has the molecular formula C20H29FN2O2 and a molecular weight of 348.46 g/mol. Its IUPAC name is 2-(4-fluoro-3-methylphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluoro-3-methylphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
PubChem CID72877636
Molecular FormulaC20H29FN2O2
Molecular Weight348.46 g/mol
Exact Mass348.22
IUPAC Name2-(4-fluoro-3-methylphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
SMILESCc1cc(CC(=O)N2C[C@@H](CN3CCCCC3)[C@@H](CO)C2)ccc1F
InChIInChI=1S/C20H29FN2O2/c1-15-9-16(5-6-19(15)21)10-20(25)23-12-17(18(13-23)14-24)11-22-7-3-2-4-8-22/h5-6,9,17-18,24H,2-4,7-8,10-14H2,1H3/t17-,18-/m1/s1
InChIKeyVAYODLXYLZIHKX-QZTJIDSGSA-N
XLogP2.23
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-difluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]ethanone
CID 70736532
2-(4-ethoxyphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 70752824
1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 72929801
1-[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-chlorophenyl)propan-1-one
CID 133122502
1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-(4-hydroxyphenyl)ethanone
CID 70707825
1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone
CID 70738669
1-(3-aminopiperidin-1-yl)-2-(4-fluoro-3-methylphenyl)ethanone
CID 115277195
(3,4-dimethylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 70733888
2-(3,4-dimethoxyphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethanone
CID 72924391
1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-2-(2,4,6-trifluorophenyl)ethanone
CID 72914351
1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-2-methoxyethanone
CID 72896707
2-(4-chlorophenoxy)-1-[(3S,4S)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 133123706

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-3-methylphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-fluoro-3-methylphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethanone (CID 72877636) is 2-(4-fluoro-3-methylphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-fluoro-3-methylphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-fluoro-3-methylphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethanone is Cc1cc(CC(=O)N2C[C@@H](CN3CCCCC3)[C@@H](CO)C2)ccc1F.
What is the InChIKey of 2-(4-fluoro-3-methylphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is VAYODLXYLZIHKX-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H29FN2O2/c1-15-9-16(5-6-19(15)21)10-20(25)23-12-17(18(13-23)14-24)11-22-7-3-2-4-8-22/h5-6,9,17-18,24H,2-4,7-8,10-14H2,1H3/t17-,18-/m1/s1.
What are the key properties of 2-(4-fluoro-3-methylphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethanone?
2-(4-fluoro-3-methylphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 348.46 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-3-methylphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 72877636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).