(3R)-3-ethoxy-4-(trimethylazaniumyl)butanoate

C9H19NO3 — CID 122447601

IUPAC(3R)-3-ethoxy-4-(trimethylazaniumyl)butanoate
SMILESCCO[C@H](CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C9H19NO3/c1-5-13-8(6-9(11)12)7-10(2,3)4/h8H,5-7H2,1-4H3/t8-/m1/s1
InChIKeyOYNSYCOAEYBLHC-MRVPVSSYSA-N
MW189.25 g/mol
LogP-0.76
Rot. Bonds6

About (3R)-3-ethoxy-4-(trimethylazaniumyl)butanoate

(3R)-3-ethoxy-4-(trimethylazaniumyl)butanoate (PubChem CID 122447601) has the molecular formula C9H19NO3 and a molecular weight of 189.25 g/mol. Its IUPAC name is (3R)-3-ethoxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name(3R)-3-ethoxy-4-(trimethylazaniumyl)butanoate
PubChem CID122447601
Molecular FormulaC9H19NO3
Molecular Weight189.25 g/mol
Exact Mass189.14
IUPAC Name(3R)-3-ethoxy-4-(trimethylazaniumyl)butanoate
SMILESCCO[C@H](CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C9H19NO3/c1-5-13-8(6-9(11)12)7-10(2,3)4/h8H,5-7H2,1-4H3/t8-/m1/s1
InChIKeyOYNSYCOAEYBLHC-MRVPVSSYSA-N
XLogP-0.76
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.25
LogP ≤ 5-0.76
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

(3S)-3-aminooxy-4-(trimethylazaniumyl)butanoate
CID 57347276
(3S)-3-propanoyloxy-4-(trimethylazaniumyl)butanoate
CID 12879828
3-formyloxy-4-(trimethylazaniumyl)butanoate
CID 78161207
3-acetyloxy-4-(trimethylazaniumyl)butanoate;ethanol;hydrochloride
CID 175496067
3-acetyloxy-4-(trimethylazaniumyl)butanoate;nitric acid
CID 175019232
3-(2-hydroxyacetyl)oxy-4-(trimethylazaniumyl)butanoate
CID 23358561
3-(ethylcarbamoyloxy)-4-(trimethylazaniumyl)butanoate
CID 174248725
3-(2-methylbutanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 6426901
3-[(Z)-octadec-9-enoxy]-4-(trimethylazaniumyl)butanoate
CID 51001818
3-[6-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-6-oxohexanoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 121454225
(3R)-3-(2-methylpropanoyloxy)-4-(trimethylazaniumyl)butanoate;hydrobromide
CID 87463610
(3R)-3-(2-hydroxypropanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 87528568

Frequently Asked Questions

What is the IUPAC name of (3R)-3-ethoxy-4-(trimethylazaniumyl)butanoate?
The IUPAC name of (3R)-3-ethoxy-4-(trimethylazaniumyl)butanoate (CID 122447601) is (3R)-3-ethoxy-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for (3R)-3-ethoxy-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for (3R)-3-ethoxy-4-(trimethylazaniumyl)butanoate is CCO[C@H](CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of (3R)-3-ethoxy-4-(trimethylazaniumyl)butanoate?
The InChIKey is OYNSYCOAEYBLHC-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H19NO3/c1-5-13-8(6-9(11)12)7-10(2,3)4/h8H,5-7H2,1-4H3/t8-/m1/s1.
What are the key properties of (3R)-3-ethoxy-4-(trimethylazaniumyl)butanoate?
(3R)-3-ethoxy-4-(trimethylazaniumyl)butanoate has a molecular weight of 189.25 g/mol, XLogP of -0.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-ethoxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 122447601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).