2-(dimethylamino)ethyl 2-[(3-ethenyl-2-oxopyrrolidin-1-yl)methyl]prop-2-enoate;dimethyl sulfate

C16H28N2O7S — CID 174577966

IUPAC2-(dimethylamino)ethyl 2-[(3-ethenyl-2-oxopyrrolidin-1-yl)methyl]prop-2-enoate;dimethyl sulfate
SMILESC=CC1CCN(CC(=C)C(=O)OCCN(C)C)C1=O.COS(=O)(=O)OC
InChIInChI=1S/C14H22N2O3.C2H6O4S/c1-5-12-6-7-16(13(12)17)10-11(2)14(18)19-9-8-15(3)4;1-5-7(3,4)6-2/h5,12H,1-2,6-10H2,3-4H3;1-2H3
InChIKeyGZNFELOPPXXFLD-UHFFFAOYSA-N
MW392.47 g/mol
LogP0.21
Rot. Bonds9

About 2-(dimethylamino)ethyl 2-[(3-ethenyl-2-oxopyrrolidin-1-yl)methyl]prop-2-enoate;dimethyl sulfate

2-(dimethylamino)ethyl 2-[(3-ethenyl-2-oxopyrrolidin-1-yl)methyl]prop-2-enoate;dimethyl sulfate (PubChem CID 174577966) has the molecular formula C16H28N2O7S and a molecular weight of 392.47 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 2-[(3-ethenyl-2-oxopyrrolidin-1-yl)methyl]prop-2-enoate;dimethyl sulfate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 2-[(3-ethenyl-2-oxopyrrolidin-1-yl)methyl]prop-2-enoate;dimethyl sulfate
PubChem CID174577966
Molecular FormulaC16H28N2O7S
Molecular Weight392.47 g/mol
Exact Mass392.16
IUPAC Name2-(dimethylamino)ethyl 2-[(3-ethenyl-2-oxopyrrolidin-1-yl)methyl]prop-2-enoate;dimethyl sulfate
SMILESC=CC1CCN(CC(=C)C(=O)OCCN(C)C)C1=O.COS(=O)(=O)OC
InChIInChI=1S/C14H22N2O3.C2H6O4S/c1-5-12-6-7-16(13(12)17)10-11(2)14(18)19-9-8-15(3)4;1-5-7(3,4)6-2/h5,12H,1-2,6-10H2,3-4H3;1-2H3
InChIKeyGZNFELOPPXXFLD-UHFFFAOYSA-N
XLogP0.21
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(dimethylamino)ethyl 2-methylprop-2-enoate;dimethyl sulfate;1-ethenylpyrrolidine
CID 87532529
methyl N-[(3R)-2-oxo-1-prop-2-enylpyrrolidin-3-yl]carbamate
CID 78427620
3-ethenyl-1-(2-hydroxyethyl)pyrrolidin-2-one;hydrate
CID 175014118
5-[2-(dimethylamino)ethoxycarbonyl]hexa-2,5-dienoic acid
CID 54392979
2-[2-[1-(3-ethenyl-2-oxopyrrolidin-1-yl)-2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
CID 70559340
2-(dimethylamino)ethyl 2-methylprop-2-enoate;hydrazine
CID 161393762
prop-2-enyl 4-(dimethylamino)-2-methylidenebutanoate
CID 87182832
2-(dimethylamino)ethyl 2-methylprop-2-enoate;ethanamine;hydrobromide
CID 175228289
2-(dimethylamino)ethyl 2-methylprop-2-enoate;ethyl hydrogen sulfate
CID 173011820
2-(dimethylamino)ethyl 2-methylprop-2-enoate;ethane;formaldehyde
CID 142905886
2-hydroxyethyl 2-[(2-oxopyrrolidin-1-yl)methyl]prop-2-enoate
CID 140694513
butyl 2-methylprop-2-enoate;2-(dimethylamino)ethyl 2-methylprop-2-enoate
CID 87280234

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 2-[(3-ethenyl-2-oxopyrrolidin-1-yl)methyl]prop-2-enoate;dimethyl sulfate?
The IUPAC name of 2-(dimethylamino)ethyl 2-[(3-ethenyl-2-oxopyrrolidin-1-yl)methyl]prop-2-enoate;dimethyl sulfate (CID 174577966) is 2-(dimethylamino)ethyl 2-[(3-ethenyl-2-oxopyrrolidin-1-yl)methyl]prop-2-enoate;dimethyl sulfate.
What is the SMILES notation for 2-(dimethylamino)ethyl 2-[(3-ethenyl-2-oxopyrrolidin-1-yl)methyl]prop-2-enoate;dimethyl sulfate?
The canonical SMILES for 2-(dimethylamino)ethyl 2-[(3-ethenyl-2-oxopyrrolidin-1-yl)methyl]prop-2-enoate;dimethyl sulfate is C=CC1CCN(CC(=C)C(=O)OCCN(C)C)C1=O.COS(=O)(=O)OC.
What is the InChIKey of 2-(dimethylamino)ethyl 2-[(3-ethenyl-2-oxopyrrolidin-1-yl)methyl]prop-2-enoate;dimethyl sulfate?
The InChIKey is GZNFELOPPXXFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3.C2H6O4S/c1-5-12-6-7-16(13(12)17)10-11(2)14(18)19-9-8-15(3)4;1-5-7(3,4)6-2/h5,12H,1-2,6-10H2,3-4H3;1-2H3.
What are the key properties of 2-(dimethylamino)ethyl 2-[(3-ethenyl-2-oxopyrrolidin-1-yl)methyl]prop-2-enoate;dimethyl sulfate?
2-(dimethylamino)ethyl 2-[(3-ethenyl-2-oxopyrrolidin-1-yl)methyl]prop-2-enoate;dimethyl sulfate has a molecular weight of 392.47 g/mol, XLogP of 0.21, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 2-[(3-ethenyl-2-oxopyrrolidin-1-yl)methyl]prop-2-enoate;dimethyl sulfate is sourced from PubChem (CID 174577966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).