2-aminoethyl prop-2-enoate;ethyl hydrogen sulfate

C7H15NO6S — CID 174928512

IUPAC2-aminoethyl prop-2-enoate;ethyl hydrogen sulfate
SMILESC=CC(=O)OCCN.CCOS(=O)(=O)O
InChIInChI=1S/C5H9NO2.C2H6O4S/c1-2-5(7)8-4-3-6;1-2-6-7(3,4)5/h2H,1,3-4,6H2;2H2,1H3,(H,3,4,5)
InChIKeyJNEHUJSIWPOXIF-UHFFFAOYSA-N
MW241.26 g/mol
LogP-0.50
Rot. Bonds5

About 2-aminoethyl prop-2-enoate;ethyl hydrogen sulfate

2-aminoethyl prop-2-enoate;ethyl hydrogen sulfate (PubChem CID 174928512) has the molecular formula C7H15NO6S and a molecular weight of 241.26 g/mol. Its IUPAC name is 2-aminoethyl prop-2-enoate;ethyl hydrogen sulfate.

Molecular Properties

Compound Name2-aminoethyl prop-2-enoate;ethyl hydrogen sulfate
PubChem CID174928512
Molecular FormulaC7H15NO6S
Molecular Weight241.26 g/mol
Exact Mass241.06
IUPAC Name2-aminoethyl prop-2-enoate;ethyl hydrogen sulfate
SMILESC=CC(=O)OCCN.CCOS(=O)(=O)O
InChIInChI=1S/C5H9NO2.C2H6O4S/c1-2-5(7)8-4-3-6;1-2-6-7(3,4)5/h2H,1,3-4,6H2;2H2,1H3,(H,3,4,5)
InChIKeyJNEHUJSIWPOXIF-UHFFFAOYSA-N
XLogP-0.50
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-aminoethyl prop-2-enoate;N,N-dimethylmethanamine
CID 172733974
2-aminoethyl prop-2-enoate;N,N-dimethylmethanamine;hydroiodide
CID 175248115
ethyl prop-2-enoate;methanesulfonic acid
CID 159762482
azane;ethyl prop-2-enoate;sulfooxy hydrogen sulfate
CID 174828535
ethyl hydrogen sulfate
CID 6004
N,N-dimethylmethanamine;methyl hydrogen sulfate;propyl prop-2-enoate
CID 87758243
2-(triethyl-λ4-sulfanyl)ethyl prop-2-enoate
CID 87905906
1-(dimethylamino)ethyl prop-2-enoate;ethyl hydrogen sulfate
CID 174549517
lithium;hydride;2-prop-2-enoyloxyethanesulfonic acid
CID 173036299
ethyl prop-2-enoate;sulfane
CID 157093783
ethenamine;ethyl prop-2-enoate
CID 22022699
ethyl prop-2-enoate;hydroiodide
CID 159738872

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl prop-2-enoate;ethyl hydrogen sulfate?
The IUPAC name of 2-aminoethyl prop-2-enoate;ethyl hydrogen sulfate (CID 174928512) is 2-aminoethyl prop-2-enoate;ethyl hydrogen sulfate.
What is the SMILES notation for 2-aminoethyl prop-2-enoate;ethyl hydrogen sulfate?
The canonical SMILES for 2-aminoethyl prop-2-enoate;ethyl hydrogen sulfate is C=CC(=O)OCCN.CCOS(=O)(=O)O.
What is the InChIKey of 2-aminoethyl prop-2-enoate;ethyl hydrogen sulfate?
The InChIKey is JNEHUJSIWPOXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO2.C2H6O4S/c1-2-5(7)8-4-3-6;1-2-6-7(3,4)5/h2H,1,3-4,6H2;2H2,1H3,(H,3,4,5).
What are the key properties of 2-aminoethyl prop-2-enoate;ethyl hydrogen sulfate?
2-aminoethyl prop-2-enoate;ethyl hydrogen sulfate has a molecular weight of 241.26 g/mol, XLogP of -0.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl prop-2-enoate;ethyl hydrogen sulfate is sourced from PubChem (CID 174928512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).