3-(1-carboxyethoxy)-4-(trimethylazaniumyl)butanoate

C10H19NO5 — CID 87298828

IUPAC3-(1-carboxyethoxy)-4-(trimethylazaniumyl)butanoate
SMILESCC(OC(CC(=O)[O-])C[N+](C)(C)C)C(=O)O
InChIInChI=1S/C10H19NO5/c1-7(10(14)15)16-8(5-9(12)13)6-11(2,3)4/h7-8H,5-6H2,1-4H3,(H-,12,13,14,15)
InChIKeyCXBJTOUFXCAWNI-UHFFFAOYSA-N
MW233.26 g/mol
LogP-1.31
Rot. Bonds7

About 3-(1-carboxyethoxy)-4-(trimethylazaniumyl)butanoate

3-(1-carboxyethoxy)-4-(trimethylazaniumyl)butanoate (PubChem CID 87298828) has the molecular formula C10H19NO5 and a molecular weight of 233.26 g/mol. Its IUPAC name is 3-(1-carboxyethoxy)-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-(1-carboxyethoxy)-4-(trimethylazaniumyl)butanoate
PubChem CID87298828
Molecular FormulaC10H19NO5
Molecular Weight233.26 g/mol
Exact Mass233.13
IUPAC Name3-(1-carboxyethoxy)-4-(trimethylazaniumyl)butanoate
SMILESCC(OC(CC(=O)[O-])C[N+](C)(C)C)C(=O)O
InChIInChI=1S/C10H19NO5/c1-7(10(14)15)16-8(5-9(12)13)6-11(2,3)4/h7-8H,5-6H2,1-4H3,(H-,12,13,14,15)
InChIKeyCXBJTOUFXCAWNI-UHFFFAOYSA-N
XLogP-1.31
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.26
LogP ≤ 5-1.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(2-carboxypropanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 91825610
(3S)-3-aminooxy-4-(trimethylazaniumyl)butanoate
CID 57347276
(3R)-3-ethoxy-4-(trimethylazaniumyl)butanoate
CID 122447601
(3R)-3-(2-methylpropanoyloxy)-4-(trimethylazaniumyl)butanoate;hydrobromide
CID 87463610
(3R)-3-(2-hydroxypropanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 87528568
3-(4-carboxy-3-hydroxypentanoyl)oxy-4-(trimethylazaniumyl)butanoate
CID 156961424
3-formyloxy-4-(trimethylazaniumyl)butanoate
CID 78161207
(2S)-2-amino-3-methylbutanoic acid;3-(3-methylbutanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 118437373
(3S)-3-propanoyloxy-4-(trimethylazaniumyl)butanoate
CID 12879828
3-(2-hydroxyacetyl)oxy-4-(trimethylazaniumyl)butanoate
CID 23358561
3-(2-methylbutanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 6426901
(3S)-3-propan-2-ylsulfanylcarbonyloxy-4-(trimethylazaniumyl)butanoate
CID 167418315

Frequently Asked Questions

What is the IUPAC name of 3-(1-carboxyethoxy)-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-(1-carboxyethoxy)-4-(trimethylazaniumyl)butanoate (CID 87298828) is 3-(1-carboxyethoxy)-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-(1-carboxyethoxy)-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-(1-carboxyethoxy)-4-(trimethylazaniumyl)butanoate is CC(OC(CC(=O)[O-])C[N+](C)(C)C)C(=O)O.
What is the InChIKey of 3-(1-carboxyethoxy)-4-(trimethylazaniumyl)butanoate?
The InChIKey is CXBJTOUFXCAWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO5/c1-7(10(14)15)16-8(5-9(12)13)6-11(2,3)4/h7-8H,5-6H2,1-4H3,(H-,12,13,14,15).
What are the key properties of 3-(1-carboxyethoxy)-4-(trimethylazaniumyl)butanoate?
3-(1-carboxyethoxy)-4-(trimethylazaniumyl)butanoate has a molecular weight of 233.26 g/mol, XLogP of -1.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-carboxyethoxy)-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 87298828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).