ethyl 2-(2-amino-5-methylpyridin-1-ium-1-yl)acetate

C10H15N2O2+ — CID 59682242

IUPACethyl 2-(2-amino-5-methylpyridin-1-ium-1-yl)acetate
SMILESCCOC(=O)C[n+]1cc(C)ccc1N
InChIInChI=1S/C10H14N2O2/c1-3-14-10(13)7-12-6-8(2)4-5-9(12)11/h4-6,11H,3,7H2,1-2H3/p+1
InChIKeyQSYNESMWKYMQAS-UHFFFAOYSA-O
MW195.24 g/mol
LogP0.43
Rot. Bonds3

About ethyl 2-(2-amino-5-methylpyridin-1-ium-1-yl)acetate

ethyl 2-(2-amino-5-methylpyridin-1-ium-1-yl)acetate (PubChem CID 59682242) has the molecular formula C10H15N2O2+ and a molecular weight of 195.24 g/mol. Its IUPAC name is ethyl 2-(2-amino-5-methylpyridin-1-ium-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-amino-5-methylpyridin-1-ium-1-yl)acetate
PubChem CID59682242
Molecular FormulaC10H15N2O2+
Molecular Weight195.24 g/mol
Exact Mass195.11
IUPAC Nameethyl 2-(2-amino-5-methylpyridin-1-ium-1-yl)acetate
SMILESCCOC(=O)C[n+]1cc(C)ccc1N
InChIInChI=1S/C10H14N2O2/c1-3-14-10(13)7-12-6-8(2)4-5-9(12)11/h4-6,11H,3,7H2,1-2H3/p+1
InChIKeyQSYNESMWKYMQAS-UHFFFAOYSA-O
XLogP0.43
TPSA56.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2-amino-5-bromopyridin-1-ium-1-yl)acetate
CID 4560212
3-(2-amino-5-methylpyridin-1-ium-1-yl)-1,1-dichloropropan-2-one
CID 57361600
ethyl 2-(3H-benzimidazol-1-ium-1-yl)acetate
CID 141464224
ethyl 3-(4-methylphenyl)sulfonylbutanoate
CID 54941265
ethyl 2-[6-(hydroxymethyl)quinolin-1-ium-1-yl]acetate
CID 162778724
ethyl 2-[2-(1-hydroxyethyl)-1,3-thiazol-3-ium-3-yl]acetate
CID 21021978
ethyl 2-(4-methylphenyl)sulfonylpropanoate
CID 10848678
ethyl 2-(1-methylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)acetate
CID 15105600
ethyl 3-(2-aminopyridin-1-ium-1-yl)-2-oxopropanoate bromide
CID 43811244
ethyl 2-(7-hydroxyquinolin-1-ium-1-yl)acetate
CID 12687184
ethyl 2-[(2-amino-4-fluorophenyl)sulfonyl-propan-2-ylamino]acetate
CID 61127209
1-O-ethyl 4-O-[(4-methylphenyl)methyl] butanedioate
CID 91703852

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-amino-5-methylpyridin-1-ium-1-yl)acetate?
The IUPAC name of ethyl 2-(2-amino-5-methylpyridin-1-ium-1-yl)acetate (CID 59682242) is ethyl 2-(2-amino-5-methylpyridin-1-ium-1-yl)acetate.
What is the SMILES notation for ethyl 2-(2-amino-5-methylpyridin-1-ium-1-yl)acetate?
The canonical SMILES for ethyl 2-(2-amino-5-methylpyridin-1-ium-1-yl)acetate is CCOC(=O)C[n+]1cc(C)ccc1N.
What is the InChIKey of ethyl 2-(2-amino-5-methylpyridin-1-ium-1-yl)acetate?
The InChIKey is QSYNESMWKYMQAS-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H14N2O2/c1-3-14-10(13)7-12-6-8(2)4-5-9(12)11/h4-6,11H,3,7H2,1-2H3/p+1.
What are the key properties of ethyl 2-(2-amino-5-methylpyridin-1-ium-1-yl)acetate?
ethyl 2-(2-amino-5-methylpyridin-1-ium-1-yl)acetate has a molecular weight of 195.24 g/mol, XLogP of 0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-amino-5-methylpyridin-1-ium-1-yl)acetate is sourced from PubChem (CID 59682242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).