3-(ethylcarbamoyloxy)-4-(trimethylazaniumyl)butanoate

C10H20N2O4 — CID 174248725

IUPAC3-(ethylcarbamoyloxy)-4-(trimethylazaniumyl)butanoate
SMILESCCNC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C10H20N2O4/c1-5-11-10(15)16-8(6-9(13)14)7-12(2,3)4/h8H,5-7H2,1-4H3,(H-,11,13,14,15)
InChIKeyRJHAUTRAVYCMDI-UHFFFAOYSA-N
MW232.28 g/mol
LogP-1.05
Rot. Bonds6

About 3-(ethylcarbamoyloxy)-4-(trimethylazaniumyl)butanoate

3-(ethylcarbamoyloxy)-4-(trimethylazaniumyl)butanoate (PubChem CID 174248725) has the molecular formula C10H20N2O4 and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-(ethylcarbamoyloxy)-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-(ethylcarbamoyloxy)-4-(trimethylazaniumyl)butanoate
PubChem CID174248725
Molecular FormulaC10H20N2O4
Molecular Weight232.28 g/mol
Exact Mass232.14
IUPAC Name3-(ethylcarbamoyloxy)-4-(trimethylazaniumyl)butanoate
SMILESCCNC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C10H20N2O4/c1-5-11-10(15)16-8(6-9(13)14)7-12(2,3)4/h8H,5-7H2,1-4H3,(H-,11,13,14,15)
InChIKeyRJHAUTRAVYCMDI-UHFFFAOYSA-N
XLogP-1.05
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 5-1.05
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

(3S)-3-propanoyloxy-4-(trimethylazaniumyl)butanoate
CID 12879828
3-acetyloxy-4-(trimethylazaniumyl)butanoate;ethanol;hydrochloride
CID 175496067
3-(2-hydroxyacetyl)oxy-4-(trimethylazaniumyl)butanoate
CID 23358561
3-(2-methylbutanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 6426901
(3R)-3-ethoxy-4-(trimethylazaniumyl)butanoate
CID 122447601
3-(3-oxohexanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156962591
3-(2-sulfanylacetyl)oxy-4-(trimethylazaniumyl)butanoate
CID 23319425
(3R)-3-(2-methylpropanoyloxy)-4-(trimethylazaniumyl)butanoate;hydrobromide
CID 87463610
(3R)-3-(2-hydroxypropanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 87528568
3-[6-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-6-oxohexanoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 121454225
3-(3-hydroxypentanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 118194969
3-acetyloxy-4-(trimethylazaniumyl)butanoate;nitric acid
CID 175019232

Frequently Asked Questions

What is the IUPAC name of 3-(ethylcarbamoyloxy)-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-(ethylcarbamoyloxy)-4-(trimethylazaniumyl)butanoate (CID 174248725) is 3-(ethylcarbamoyloxy)-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-(ethylcarbamoyloxy)-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-(ethylcarbamoyloxy)-4-(trimethylazaniumyl)butanoate is CCNC(=O)OC(CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of 3-(ethylcarbamoyloxy)-4-(trimethylazaniumyl)butanoate?
The InChIKey is RJHAUTRAVYCMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O4/c1-5-11-10(15)16-8(6-9(13)14)7-12(2,3)4/h8H,5-7H2,1-4H3,(H-,11,13,14,15).
What are the key properties of 3-(ethylcarbamoyloxy)-4-(trimethylazaniumyl)butanoate?
3-(ethylcarbamoyloxy)-4-(trimethylazaniumyl)butanoate has a molecular weight of 232.28 g/mol, XLogP of -1.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylcarbamoyloxy)-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 174248725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).