[(1-methylpyridin-1-ium-3-carbonyl)amino]methyl 2,2-dimethylpropanoate

C13H19N2O3+ — CID 163204268

IUPAC[(1-methylpyridin-1-ium-3-carbonyl)amino]methyl 2,2-dimethylpropanoate
SMILESC[n+]1cccc(C(=O)NCOC(=O)C(C)(C)C)c1
InChIInChI=1S/C13H18N2O3/c1-13(2,3)12(17)18-9-14-11(16)10-6-5-7-15(4)8-10/h5-8H,9H2,1-4H3/p+1
InChIKeyIKYRFUYATPWOAM-UHFFFAOYSA-O
MW251.31 g/mol
LogP0.79
Rot. Bonds3

About [(1-methylpyridin-1-ium-3-carbonyl)amino]methyl 2,2-dimethylpropanoate

[(1-methylpyridin-1-ium-3-carbonyl)amino]methyl 2,2-dimethylpropanoate (PubChem CID 163204268) has the molecular formula C13H19N2O3+ and a molecular weight of 251.31 g/mol. Its IUPAC name is [(1-methylpyridin-1-ium-3-carbonyl)amino]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1-methylpyridin-1-ium-3-carbonyl)amino]methyl 2,2-dimethylpropanoate
PubChem CID163204268
Molecular FormulaC13H19N2O3+
Molecular Weight251.31 g/mol
Exact Mass251.14
IUPAC Name[(1-methylpyridin-1-ium-3-carbonyl)amino]methyl 2,2-dimethylpropanoate
SMILESC[n+]1cccc(C(=O)NCOC(=O)C(C)(C)C)c1
InChIInChI=1S/C13H18N2O3/c1-13(2,3)12(17)18-9-14-11(16)10-6-5-7-15(4)8-10/h5-8H,9H2,1-4H3/p+1
InChIKeyIKYRFUYATPWOAM-UHFFFAOYSA-O
XLogP0.79
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[(1-methylpyridin-1-ium-3-carbonyl)amino]methyl acetate
CID 138705846
[(1-methylpyridin-1-ium-3-carbonyl)amino]methyl benzoate iodide
CID 138705862
[(1-methylpyridin-1-ium-3-carbonyl)amino]methyl 2-methylpropanoate iodide
CID 138705814
1-O-ethyl 5-O-[[(1-methylpyridin-1-ium-3-carbonyl)amino]methyl] pentanedioate iodide
CID 138705852
1-methyl-N-oxidopyridin-1-ium-3-carboxamide
CID 51373503
1-methyl-N-(2-phenylethyl)pyridin-1-ium-3-carboxamide
CID 13473407
methyl 1-methylpyridin-1-ium-3-carboxylate chloride
CID 3084022
carbanide;1-methylpyridin-1-ium-3-carboxylic acid
CID 167588121
(carbamoylamino)methyl 2,2-dimethylpropanoate
CID 147206846
1-methyl-N-[(Z)-[(E)-2-methylpent-2-enylidene]amino]pyridin-1-ium-3-carboxamide
CID 5476388
but-2-enyl 1-methylpyridin-1-ium-3-carboxylate
CID 70623864
1-(1-methylpyridin-1-ium-3-yl)ethanone perchlorate
CID 44890118

Frequently Asked Questions

What is the IUPAC name of [(1-methylpyridin-1-ium-3-carbonyl)amino]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(1-methylpyridin-1-ium-3-carbonyl)amino]methyl 2,2-dimethylpropanoate (CID 163204268) is [(1-methylpyridin-1-ium-3-carbonyl)amino]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(1-methylpyridin-1-ium-3-carbonyl)amino]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(1-methylpyridin-1-ium-3-carbonyl)amino]methyl 2,2-dimethylpropanoate is C[n+]1cccc(C(=O)NCOC(=O)C(C)(C)C)c1.
What is the InChIKey of [(1-methylpyridin-1-ium-3-carbonyl)amino]methyl 2,2-dimethylpropanoate?
The InChIKey is IKYRFUYATPWOAM-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H18N2O3/c1-13(2,3)12(17)18-9-14-11(16)10-6-5-7-15(4)8-10/h5-8H,9H2,1-4H3/p+1.
What are the key properties of [(1-methylpyridin-1-ium-3-carbonyl)amino]methyl 2,2-dimethylpropanoate?
[(1-methylpyridin-1-ium-3-carbonyl)amino]methyl 2,2-dimethylpropanoate has a molecular weight of 251.31 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1-methylpyridin-1-ium-3-carbonyl)amino]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 163204268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).