methyl 3-(dimethylamino)propanoate;sulfuric acid

C6H15NO6S — CID 175924259

IUPACmethyl 3-(dimethylamino)propanoate;sulfuric acid
SMILESCOC(=O)CCN(C)C.O=S(=O)(O)O
InChIInChI=1S/C6H13NO2.H2O4S/c1-7(2)5-4-6(8)9-3;1-5(2,3)4/h4-5H2,1-3H3;(H2,1,2,3,4)
InChIKeySFFWBJRIJSMMTD-UHFFFAOYSA-N
MW229.25 g/mol
LogP-0.54
Rot. Bonds3

About methyl 3-(dimethylamino)propanoate;sulfuric acid

methyl 3-(dimethylamino)propanoate;sulfuric acid (PubChem CID 175924259) has the molecular formula C6H15NO6S and a molecular weight of 229.25 g/mol. Its IUPAC name is methyl 3-(dimethylamino)propanoate;sulfuric acid.

Molecular Properties

Compound Namemethyl 3-(dimethylamino)propanoate;sulfuric acid
PubChem CID175924259
Molecular FormulaC6H15NO6S
Molecular Weight229.25 g/mol
Exact Mass229.06
IUPAC Namemethyl 3-(dimethylamino)propanoate;sulfuric acid
SMILESCOC(=O)CCN(C)C.O=S(=O)(O)O
InChIInChI=1S/C6H13NO2.H2O4S/c1-7(2)5-4-6(8)9-3;1-5(2,3)4/h4-5H2,1-3H3;(H2,1,2,3,4)
InChIKeySFFWBJRIJSMMTD-UHFFFAOYSA-N
XLogP-0.54
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.25
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(dimethylamino)propanoate;sulfuric acid?
The IUPAC name of methyl 3-(dimethylamino)propanoate;sulfuric acid (CID 175924259) is methyl 3-(dimethylamino)propanoate;sulfuric acid.
What is the SMILES notation for methyl 3-(dimethylamino)propanoate;sulfuric acid?
The canonical SMILES for methyl 3-(dimethylamino)propanoate;sulfuric acid is COC(=O)CCN(C)C.O=S(=O)(O)O.
What is the InChIKey of methyl 3-(dimethylamino)propanoate;sulfuric acid?
The InChIKey is SFFWBJRIJSMMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO2.H2O4S/c1-7(2)5-4-6(8)9-3;1-5(2,3)4/h4-5H2,1-3H3;(H2,1,2,3,4).
What are the key properties of methyl 3-(dimethylamino)propanoate;sulfuric acid?
methyl 3-(dimethylamino)propanoate;sulfuric acid has a molecular weight of 229.25 g/mol, XLogP of -0.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(dimethylamino)propanoate;sulfuric acid is sourced from PubChem (CID 175924259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).