1-(dimethylamino)-1-hydroxypropane-1-sulfonic acid;ethyl 2-methylprop-2-enoate

C11H23NO6S — CID 87169066

IUPAC1-(dimethylamino)-1-hydroxypropane-1-sulfonic acid;ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC.CCC(O)(N(C)C)S(=O)(=O)O
InChIInChI=1S/C6H10O2.C5H13NO4S/c1-4-8-6(7)5(2)3;1-4-5(7,6(2)3)11(8,9)10/h2,4H2,1,3H3;7H,4H2,1-3H3,(H,8,9,10)
InChIKeyIKVQDCHIHBIAID-UHFFFAOYSA-N
MW297.37 g/mol
LogP0.62
Rot. Bonds5

About 1-(dimethylamino)-1-hydroxypropane-1-sulfonic acid;ethyl 2-methylprop-2-enoate

1-(dimethylamino)-1-hydroxypropane-1-sulfonic acid;ethyl 2-methylprop-2-enoate (PubChem CID 87169066) has the molecular formula C11H23NO6S and a molecular weight of 297.37 g/mol. Its IUPAC name is 1-(dimethylamino)-1-hydroxypropane-1-sulfonic acid;ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-(dimethylamino)-1-hydroxypropane-1-sulfonic acid;ethyl 2-methylprop-2-enoate
PubChem CID87169066
Molecular FormulaC11H23NO6S
Molecular Weight297.37 g/mol
Exact Mass297.12
IUPAC Name1-(dimethylamino)-1-hydroxypropane-1-sulfonic acid;ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC.CCC(O)(N(C)C)S(=O)(=O)O
InChIInChI=1S/C6H10O2.C5H13NO4S/c1-4-8-6(7)5(2)3;1-4-5(7,6(2)3)11(8,9)10/h2,4H2,1,3H3;7H,4H2,1-3H3,(H,8,9,10)
InChIKeyIKVQDCHIHBIAID-UHFFFAOYSA-N
XLogP0.62
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.37
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-methylprop-2-enoate
CID 130475774
sodium ethyl 2-methylprop-2-enoate
CID 23346885
ethane;bis(ethyl 2-methylprop-2-enoate)
CID 146295289
ethyl 2-methylprop-2-enoate;phosphane
CID 159151613
ethyl 2-methylprop-2-enoate;methane
CID 159235789
sodium;ethyl 2-methylprop-2-enoate;hydride
CID 173442862
ethenol;ethyl 2-methylprop-2-enoate
CID 174606807
butanedioic acid;bis(ethyl 2-methylprop-2-enoate)
CID 22400036
cyanic acid;ethyl 2-methylprop-2-enoate
CID 172737974
butan-2-ol;ethyl 2-methylprop-2-enoate
CID 91162607
adamantane;ethyl 2-methylprop-2-enoate
CID 175529705
2-(dimethylamino)ethyl 2-methylprop-2-enoate;ethyl hydrogen sulfate
CID 173011820

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)-1-hydroxypropane-1-sulfonic acid;ethyl 2-methylprop-2-enoate?
The IUPAC name of 1-(dimethylamino)-1-hydroxypropane-1-sulfonic acid;ethyl 2-methylprop-2-enoate (CID 87169066) is 1-(dimethylamino)-1-hydroxypropane-1-sulfonic acid;ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-(dimethylamino)-1-hydroxypropane-1-sulfonic acid;ethyl 2-methylprop-2-enoate?
The canonical SMILES for 1-(dimethylamino)-1-hydroxypropane-1-sulfonic acid;ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC.CCC(O)(N(C)C)S(=O)(=O)O.
What is the InChIKey of 1-(dimethylamino)-1-hydroxypropane-1-sulfonic acid;ethyl 2-methylprop-2-enoate?
The InChIKey is IKVQDCHIHBIAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2.C5H13NO4S/c1-4-8-6(7)5(2)3;1-4-5(7,6(2)3)11(8,9)10/h2,4H2,1,3H3;7H,4H2,1-3H3,(H,8,9,10).
What are the key properties of 1-(dimethylamino)-1-hydroxypropane-1-sulfonic acid;ethyl 2-methylprop-2-enoate?
1-(dimethylamino)-1-hydroxypropane-1-sulfonic acid;ethyl 2-methylprop-2-enoate has a molecular weight of 297.37 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)-1-hydroxypropane-1-sulfonic acid;ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 87169066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).