2-(methoxymethyl)-3-(trimethylazaniumyl)propanoate

C8H17NO3 — CID 11457982

IUPAC2-(methoxymethyl)-3-(trimethylazaniumyl)propanoate
SMILESCOCC(C[N+](C)(C)C)C(=O)[O-]
InChIInChI=1S/C8H17NO3/c1-9(2,3)5-7(6-12-4)8(10)11/h7H,5-6H2,1-4H3
InChIKeyPAJPPKOLTBGLSP-UHFFFAOYSA-N
MW175.23 g/mol
LogP-1.29
Rot. Bonds5

About 2-(methoxymethyl)-3-(trimethylazaniumyl)propanoate

2-(methoxymethyl)-3-(trimethylazaniumyl)propanoate (PubChem CID 11457982) has the molecular formula C8H17NO3 and a molecular weight of 175.23 g/mol. Its IUPAC name is 2-(methoxymethyl)-3-(trimethylazaniumyl)propanoate.

Molecular Properties

Compound Name2-(methoxymethyl)-3-(trimethylazaniumyl)propanoate
PubChem CID11457982
Molecular FormulaC8H17NO3
Molecular Weight175.23 g/mol
Exact Mass175.12
IUPAC Name2-(methoxymethyl)-3-(trimethylazaniumyl)propanoate
SMILESCOCC(C[N+](C)(C)C)C(=O)[O-]
InChIInChI=1S/C8H17NO3/c1-9(2,3)5-7(6-12-4)8(10)11/h7H,5-6H2,1-4H3
InChIKeyPAJPPKOLTBGLSP-UHFFFAOYSA-N
XLogP-1.29
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 5-1.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3-(dimethylamino)-2-methylpropionate
CID 112023
(3-Methoxy-2-methyl-3-oxopropyl)-trimethylazanium
CID 4092
Methyl 3-(diethylamino)-2-methylpropanoate
CID 3015533
Methyl 3-(dimethylamino)-2-methylpropanoate--hydrogen bromide (1/1)
CID 3070304
Methyl 3-(diethylamino)-2-methylpropanoate--hydrogen bromide (1/1)
CID 3070305
N-(3-Ethoxy-3-oxopropyl)-N-(2-methylpropyl)-beta-alanine ethyl ester
CID 13216309
(2R)-2-(methoxymethyl)-3-(trimethylazaniumyl)propanoate
CID 162806209
(3-Ethoxy-3-oxopropyl)-trimethylazanium
CID 29404
Methyl 3-(dipropylamino)-2-methylpropionate
CID 3015534
Methyl 3-(dibutylamino)-2-methylpropionate
CID 3018249
Fluoromethyl-(3-methoxy-2-methyl-3-oxopropyl)-dimethylazanium
CID 146629332
fluoromethyl-[(2R)-3-methoxy-2-methyl-3-oxopropyl]-dimethylazanium
CID 146629553

Frequently Asked Questions

What is the IUPAC name of 2-(methoxymethyl)-3-(trimethylazaniumyl)propanoate?
The IUPAC name of 2-(methoxymethyl)-3-(trimethylazaniumyl)propanoate (CID 11457982) is 2-(methoxymethyl)-3-(trimethylazaniumyl)propanoate.
What is the SMILES notation for 2-(methoxymethyl)-3-(trimethylazaniumyl)propanoate?
The canonical SMILES for 2-(methoxymethyl)-3-(trimethylazaniumyl)propanoate is COCC(C[N+](C)(C)C)C(=O)[O-].
What is the InChIKey of 2-(methoxymethyl)-3-(trimethylazaniumyl)propanoate?
The InChIKey is PAJPPKOLTBGLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3/c1-9(2,3)5-7(6-12-4)8(10)11/h7H,5-6H2,1-4H3.
What are the key properties of 2-(methoxymethyl)-3-(trimethylazaniumyl)propanoate?
2-(methoxymethyl)-3-(trimethylazaniumyl)propanoate has a molecular weight of 175.23 g/mol, XLogP of -1.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxymethyl)-3-(trimethylazaniumyl)propanoate is sourced from PubChem (CID 11457982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).