1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-2-(3-methylphenoxy)ethanone

C19H22N2O3 — CID 110203347

IUPAC1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-2-(3-methylphenoxy)ethanone
SMILESCc1cccc(OCC(=O)N2C[C@@H](CO)[C@H](c3ccccn3)C2)c1
InChIInChI=1S/C19H22N2O3/c1-14-5-4-6-16(9-14)24-13-19(23)21-10-15(12-22)17(11-21)18-7-2-3-8-20-18/h2-9,15,17,22H,10-13H2,1H3/t15-,17+/m0/s1
InChIKeyUPCOSIXVSUOIGV-DOTOQJQBSA-N
MW326.40 g/mol
LogP2.00
Rot. Bonds5

About 1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-2-(3-methylphenoxy)ethanone

1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-2-(3-methylphenoxy)ethanone (PubChem CID 110203347) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-2-(3-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-2-(3-methylphenoxy)ethanone
PubChem CID110203347
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-2-(3-methylphenoxy)ethanone
SMILESCc1cccc(OCC(=O)N2C[C@@H](CO)[C@H](c3ccccn3)C2)c1
InChIInChI=1S/C19H22N2O3/c1-14-5-4-6-16(9-14)24-13-19(23)21-10-15(12-22)17(11-21)18-7-2-3-8-20-18/h2-9,15,17,22H,10-13H2,1H3/t15-,17+/m0/s1
InChIKeyUPCOSIXVSUOIGV-DOTOQJQBSA-N
XLogP2.00
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-2-(3-methylphenoxy)ethanone?
The IUPAC name of 1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-2-(3-methylphenoxy)ethanone (CID 110203347) is 1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-2-(3-methylphenoxy)ethanone.
What is the SMILES notation for 1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-2-(3-methylphenoxy)ethanone?
The canonical SMILES for 1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-2-(3-methylphenoxy)ethanone is Cc1cccc(OCC(=O)N2C[C@@H](CO)[C@H](c3ccccn3)C2)c1.
What is the InChIKey of 1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-2-(3-methylphenoxy)ethanone?
The InChIKey is UPCOSIXVSUOIGV-DOTOQJQBSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-14-5-4-6-16(9-14)24-13-19(23)21-10-15(12-22)17(11-21)18-7-2-3-8-20-18/h2-9,15,17,22H,10-13H2,1H3/t15-,17+/m0/s1.
What are the key properties of 1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-2-(3-methylphenoxy)ethanone?
1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-2-(3-methylphenoxy)ethanone has a molecular weight of 326.40 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-2-(3-methylphenoxy)ethanone is sourced from PubChem (CID 110203347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).