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

C18H20N2O3 — CID 110203312

IUPAC1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1C[C@@H](CO)[C@H](c2ccccn2)C1
InChIInChI=1S/C18H20N2O3/c21-12-14-10-20(11-16(14)17-8-4-5-9-19-17)18(22)13-23-15-6-2-1-3-7-15/h1-9,14,16,21H,10-13H2/t14-,16+/m0/s1
InChIKeyYTQPMVTUHFHZLK-GOEBONIOSA-N
MW312.37 g/mol
LogP1.69
Rot. Bonds5

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

1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-2-phenoxyethanone (PubChem CID 110203312) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-2-phenoxyethanone
PubChem CID110203312
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1C[C@@H](CO)[C@H](c2ccccn2)C1
InChIInChI=1S/C18H20N2O3/c21-12-14-10-20(11-16(14)17-8-4-5-9-19-17)18(22)13-23-15-6-2-1-3-7-15/h1-9,14,16,21H,10-13H2/t14-,16+/m0/s1
InChIKeyYTQPMVTUHFHZLK-GOEBONIOSA-N
XLogP1.69
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.69
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-phenoxyethanone?
The IUPAC name of 1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-2-phenoxyethanone (CID 110203312) is 1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-2-phenoxyethanone is O=C(COc1ccccc1)N1C[C@@H](CO)[C@H](c2ccccn2)C1.
What is the InChIKey of 1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-2-phenoxyethanone?
The InChIKey is YTQPMVTUHFHZLK-GOEBONIOSA-N. The full InChI is InChI=1S/C18H20N2O3/c21-12-14-10-20(11-16(14)17-8-4-5-9-19-17)18(22)13-23-15-6-2-1-3-7-15/h1-9,14,16,21H,10-13H2/t14-,16+/m0/s1.
What are the key properties of 1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-2-phenoxyethanone?
1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-2-phenoxyethanone has a molecular weight of 312.37 g/mol, XLogP of 1.69, 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-phenoxyethanone is sourced from PubChem (CID 110203312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).