2-[dimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azaniumyl]acetate

C11H20N2O3 — CID 88537521

IUPAC2-[dimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azaniumyl]acetate
SMILESC=CC(=O)NC(C)(C)C[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C11H20N2O3/c1-6-9(14)12-11(2,3)8-13(4,5)7-10(15)16/h6H,1,7-8H2,2-5H3,(H-,12,14,15,16)
InChIKeyUUAQTCIJRKPPQO-UHFFFAOYSA-N
MW228.29 g/mol
LogP-1.11
Rot. Bonds6

About 2-[dimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azaniumyl]acetate

2-[dimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azaniumyl]acetate (PubChem CID 88537521) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is 2-[dimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azaniumyl]acetate.

Molecular Properties

Compound Name2-[dimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azaniumyl]acetate
PubChem CID88537521
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name2-[dimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azaniumyl]acetate
SMILESC=CC(=O)NC(C)(C)C[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C11H20N2O3/c1-6-9(14)12-11(2,3)8-13(4,5)7-10(15)16/h6H,1,7-8H2,2-5H3,(H-,12,14,15,16)
InChIKeyUUAQTCIJRKPPQO-UHFFFAOYSA-N
XLogP-1.11
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 5-1.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

trimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azanium chloride
CID 11775668
lithium 3-methyl-3-(prop-2-enoylamino)butanoate
CID 175226947
2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate;tetramethylazanium
CID 15271536
N-tert-butylprop-2-enamide;sulfane
CID 158648389
2-[dimethyl(prop-2-enyl)azaniumyl]acetate
CID 87969479
2-methyl-2-(prop-2-enoylamino)propanoate
CID 19018280
[2-methyl-2-(prop-2-enoylamino)propyl]boronic acid
CID 150077242
carbanylium;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
CID 162072286
N-(2-hydroxybutan-2-yl)prop-2-enamide
CID 118588252
formaldehyde;N-(2-methyl-4-oxopentan-2-yl)prop-2-enamide;1,3,5-triazine-2,4,6-triamine
CID 6452400
N-(4-methoxy-2,4-dimethylpentan-2-yl)prop-2-enamide
CID 166835322
sodium;methanol;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
CID 175540751

Frequently Asked Questions

What is the IUPAC name of 2-[dimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azaniumyl]acetate?
The IUPAC name of 2-[dimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azaniumyl]acetate (CID 88537521) is 2-[dimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azaniumyl]acetate.
What is the SMILES notation for 2-[dimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azaniumyl]acetate?
The canonical SMILES for 2-[dimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azaniumyl]acetate is C=CC(=O)NC(C)(C)C[N+](C)(C)CC(=O)[O-].
What is the InChIKey of 2-[dimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azaniumyl]acetate?
The InChIKey is UUAQTCIJRKPPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-6-9(14)12-11(2,3)8-13(4,5)7-10(15)16/h6H,1,7-8H2,2-5H3,(H-,12,14,15,16).
What are the key properties of 2-[dimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azaniumyl]acetate?
2-[dimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azaniumyl]acetate has a molecular weight of 228.29 g/mol, XLogP of -1.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azaniumyl]acetate is sourced from PubChem (CID 88537521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).