(2S)-1-[(1-oxido-2H-pyridin-1-ium-1-yl)oxy]-3-piperidin-1-ylpropan-2-ol

C13H22N2O3 — CID 175759630

IUPAC(2S)-1-[(1-oxido-2H-pyridin-1-ium-1-yl)oxy]-3-piperidin-1-ylpropan-2-ol
SMILES[O-][N+]1(OC[C@@H](O)CN2CCCCC2)C=CC=CC1
InChIInChI=1S/C13H22N2O3/c16-13(11-14-7-3-1-4-8-14)12-18-15(17)9-5-2-6-10-15/h2,5-6,9,13,16H,1,3-4,7-8,10-12H2/t13-,15?/m0/s1
InChIKeyLQFHKUOSOCXNJN-CFMCSPIPSA-N
MW254.33 g/mol
LogP1.16
Rot. Bonds5

About (2S)-1-[(1-oxido-2H-pyridin-1-ium-1-yl)oxy]-3-piperidin-1-ylpropan-2-ol

(2S)-1-[(1-oxido-2H-pyridin-1-ium-1-yl)oxy]-3-piperidin-1-ylpropan-2-ol (PubChem CID 175759630) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is (2S)-1-[(1-oxido-2H-pyridin-1-ium-1-yl)oxy]-3-piperidin-1-ylpropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(1-oxido-2H-pyridin-1-ium-1-yl)oxy]-3-piperidin-1-ylpropan-2-ol
PubChem CID175759630
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name(2S)-1-[(1-oxido-2H-pyridin-1-ium-1-yl)oxy]-3-piperidin-1-ylpropan-2-ol
SMILES[O-][N+]1(OC[C@@H](O)CN2CCCCC2)C=CC=CC1
InChIInChI=1S/C13H22N2O3/c16-13(11-14-7-3-1-4-8-14)12-18-15(17)9-5-2-6-10-15/h2,5-6,9,13,16H,1,3-4,7-8,10-12H2/t13-,15?/m0/s1
InChIKeyLQFHKUOSOCXNJN-CFMCSPIPSA-N
XLogP1.16
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(1-oxido-2H-pyridin-1-ium-1-yl)oxy]-3-piperidin-1-ylpropan-2-ol?
The IUPAC name of (2S)-1-[(1-oxido-2H-pyridin-1-ium-1-yl)oxy]-3-piperidin-1-ylpropan-2-ol (CID 175759630) is (2S)-1-[(1-oxido-2H-pyridin-1-ium-1-yl)oxy]-3-piperidin-1-ylpropan-2-ol.
What is the SMILES notation for (2S)-1-[(1-oxido-2H-pyridin-1-ium-1-yl)oxy]-3-piperidin-1-ylpropan-2-ol?
The canonical SMILES for (2S)-1-[(1-oxido-2H-pyridin-1-ium-1-yl)oxy]-3-piperidin-1-ylpropan-2-ol is [O-][N+]1(OC[C@@H](O)CN2CCCCC2)C=CC=CC1.
What is the InChIKey of (2S)-1-[(1-oxido-2H-pyridin-1-ium-1-yl)oxy]-3-piperidin-1-ylpropan-2-ol?
The InChIKey is LQFHKUOSOCXNJN-CFMCSPIPSA-N. The full InChI is InChI=1S/C13H22N2O3/c16-13(11-14-7-3-1-4-8-14)12-18-15(17)9-5-2-6-10-15/h2,5-6,9,13,16H,1,3-4,7-8,10-12H2/t13-,15?/m0/s1.
What are the key properties of (2S)-1-[(1-oxido-2H-pyridin-1-ium-1-yl)oxy]-3-piperidin-1-ylpropan-2-ol?
(2S)-1-[(1-oxido-2H-pyridin-1-ium-1-yl)oxy]-3-piperidin-1-ylpropan-2-ol has a molecular weight of 254.33 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(1-oxido-2H-pyridin-1-ium-1-yl)oxy]-3-piperidin-1-ylpropan-2-ol is sourced from PubChem (CID 175759630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).