1-[(2R)-2-ethylpiperidin-1-yl]-2-pyridin-1-ium-1-ylethanone

C14H21N2O+ — CID 7100355

IUPAC1-[(2R)-2-ethylpiperidin-1-yl]-2-pyridin-1-ium-1-ylethanone
SMILESCC[C@@H]1CCCCN1C(=O)C[n+]1ccccc1
InChIInChI=1S/C14H21N2O/c1-2-13-8-4-7-11-16(13)14(17)12-15-9-5-3-6-10-15/h3,5-6,9-10,13H,2,4,7-8,11-12H2,1H3/q+1/t13-/m1/s1
InChIKeyKLDWMXXQJGDCTC-CYBMUJFWSA-N
MW233.34 g/mol
LogP1.77
Rot. Bonds3

About 1-[(2R)-2-ethylpiperidin-1-yl]-2-pyridin-1-ium-1-ylethanone

1-[(2R)-2-ethylpiperidin-1-yl]-2-pyridin-1-ium-1-ylethanone (PubChem CID 7100355) has the molecular formula C14H21N2O+ and a molecular weight of 233.34 g/mol. Its IUPAC name is 1-[(2R)-2-ethylpiperidin-1-yl]-2-pyridin-1-ium-1-ylethanone.

Molecular Properties

Compound Name1-[(2R)-2-ethylpiperidin-1-yl]-2-pyridin-1-ium-1-ylethanone
PubChem CID7100355
Molecular FormulaC14H21N2O+
Molecular Weight233.34 g/mol
Exact Mass233.16
IUPAC Name1-[(2R)-2-ethylpiperidin-1-yl]-2-pyridin-1-ium-1-ylethanone
SMILESCC[C@@H]1CCCCN1C(=O)C[n+]1ccccc1
InChIInChI=1S/C14H21N2O/c1-2-13-8-4-7-11-16(13)14(17)12-15-9-5-3-6-10-15/h3,5-6,9-10,13H,2,4,7-8,11-12H2,1H3/q+1/t13-/m1/s1
InChIKeyKLDWMXXQJGDCTC-CYBMUJFWSA-N
XLogP1.77
TPSA24.19 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[(2R)-2-ethylpiperidin-1-yl]propan-1-one
CID 40538705
2-chloro-1-[(2R)-2-ethylpiperidin-1-yl]ethanone
CID 7628883
4-(2-ethylazepan-1-yl)-4-oxobutanoic acid
CID 115910484
1-(2-ethylpiperidin-1-yl)-2-methylsulfanylethanone
CID 42891834
6-(2-ethylpiperidin-1-yl)-6-oxohexanoic acid
CID 43447225
1-(2-ethylpiperidin-1-yl)-4-methylpentan-1-one
CID 150449781
1-(2-ethylpiperidin-1-yl)pentan-1-one
CID 3041221
2-[2-(2-ethylazepan-1-yl)-2-oxoethoxy]acetic acid
CID 104689142
2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 682215
2-(ethylamino)-1-(2-ethylpiperidin-1-yl)ethanone
CID 60686637
1-(2-ethylazepan-1-yl)-3-methoxypropan-1-one
CID 167776443
3-(2-ethylpiperidin-1-yl)-3-oxopropanethioamide
CID 43266603

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-ethylpiperidin-1-yl]-2-pyridin-1-ium-1-ylethanone?
The IUPAC name of 1-[(2R)-2-ethylpiperidin-1-yl]-2-pyridin-1-ium-1-ylethanone (CID 7100355) is 1-[(2R)-2-ethylpiperidin-1-yl]-2-pyridin-1-ium-1-ylethanone.
What is the SMILES notation for 1-[(2R)-2-ethylpiperidin-1-yl]-2-pyridin-1-ium-1-ylethanone?
The canonical SMILES for 1-[(2R)-2-ethylpiperidin-1-yl]-2-pyridin-1-ium-1-ylethanone is CC[C@@H]1CCCCN1C(=O)C[n+]1ccccc1.
What is the InChIKey of 1-[(2R)-2-ethylpiperidin-1-yl]-2-pyridin-1-ium-1-ylethanone?
The InChIKey is KLDWMXXQJGDCTC-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H21N2O/c1-2-13-8-4-7-11-16(13)14(17)12-15-9-5-3-6-10-15/h3,5-6,9-10,13H,2,4,7-8,11-12H2,1H3/q+1/t13-/m1/s1.
What are the key properties of 1-[(2R)-2-ethylpiperidin-1-yl]-2-pyridin-1-ium-1-ylethanone?
1-[(2R)-2-ethylpiperidin-1-yl]-2-pyridin-1-ium-1-ylethanone has a molecular weight of 233.34 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-ethylpiperidin-1-yl]-2-pyridin-1-ium-1-ylethanone is sourced from PubChem (CID 7100355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).