3-[dimethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]propanoate

C11H21NO4 — CID 139213493

IUPAC3-[dimethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]propanoate
SMILESCC(C)C(=O)OCC[N+](C)(C)CCC(=O)[O-]
InChIInChI=1S/C11H21NO4/c1-9(2)11(15)16-8-7-12(3,4)6-5-10(13)14/h9H,5-8H2,1-4H3
InChIKeyIZVZYJDXYYWRCO-UHFFFAOYSA-N
MW231.29 g/mol
LogP-0.60
Rot. Bonds7

About 3-[dimethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]propanoate

3-[dimethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]propanoate (PubChem CID 139213493) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is 3-[dimethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]propanoate.

Molecular Properties

Compound Name3-[dimethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]propanoate
PubChem CID139213493
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Name3-[dimethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]propanoate
SMILESCC(C)C(=O)OCC[N+](C)(C)CCC(=O)[O-]
InChIInChI=1S/C11H21NO4/c1-9(2)11(15)16-8-7-12(3,4)6-5-10(13)14/h9H,5-8H2,1-4H3
InChIKeyIZVZYJDXYYWRCO-UHFFFAOYSA-N
XLogP-0.60
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 5-0.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-(diethylamino)propionate
CID 79649
Ethyl 4-morpholinepropionate
CID 88374
4-Morpholinepropanoic acid, alpha-methyl-, methyl ester
CID 89273
Ethyl N,N-dipropyl-beta-alaninate
CID 98749
N,N-Di-(beta-carboethoxyethyl)methylamine
CID 228362
Glycine, N,N-diisobutyl-, ethyl ester
CID 17538
N,N,N,2-Tetramethyl-3-oxo-3-(2-(trimethylazaniumyl)ethoxy)propan-1-aminium diiodide
CID 60297
Methyl 2-methyl-3-(4-morpholinyl)propanoate hydrochloride
CID 21155910
Pivaloylcholine trimethylacetate
CID 9835631
Methyl 3-morpholin-4-ylpropanoate;hydrochloride
CID 12425580
Methyl 3-(diethylamino)-2-methylpropanoate
CID 3015533
Ammonium, bis(2-carboxyethyl)diethyl-, iodide, diester with (2-hydroxyethyl)triethylammonium iodide
CID 28259

Frequently Asked Questions

What is the IUPAC name of 3-[dimethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]propanoate?
The IUPAC name of 3-[dimethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]propanoate (CID 139213493) is 3-[dimethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]propanoate.
What is the SMILES notation for 3-[dimethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]propanoate?
The canonical SMILES for 3-[dimethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]propanoate is CC(C)C(=O)OCC[N+](C)(C)CCC(=O)[O-].
What is the InChIKey of 3-[dimethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]propanoate?
The InChIKey is IZVZYJDXYYWRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4/c1-9(2)11(15)16-8-7-12(3,4)6-5-10(13)14/h9H,5-8H2,1-4H3.
What are the key properties of 3-[dimethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]propanoate?
3-[dimethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]propanoate has a molecular weight of 231.29 g/mol, XLogP of -0.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dimethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]propanoate is sourced from PubChem (CID 139213493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).