(3R)-3-(2-carboxyacetyl)oxy-4-(trimethylazaniumyl)butanoate

C10H17NO6 — CID 91825606

IUPAC(3R)-3-(2-carboxyacetyl)oxy-4-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)C[C@@H](CC(=O)[O-])OC(=O)CC(=O)O
InChIInChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/t7-/m1/s1
InChIKeyZGNBLKBZJBJFDG-SSDOTTSWSA-N
MW247.25 g/mol
LogP-1.78
Rot. Bonds7

About (3R)-3-(2-carboxyacetyl)oxy-4-(trimethylazaniumyl)butanoate

(3R)-3-(2-carboxyacetyl)oxy-4-(trimethylazaniumyl)butanoate (PubChem CID 91825606) has the molecular formula C10H17NO6 and a molecular weight of 247.25 g/mol. Its IUPAC name is (3R)-3-(2-carboxyacetyl)oxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name(3R)-3-(2-carboxyacetyl)oxy-4-(trimethylazaniumyl)butanoate
PubChem CID91825606
Molecular FormulaC10H17NO6
Molecular Weight247.25 g/mol
Exact Mass247.11
IUPAC Name(3R)-3-(2-carboxyacetyl)oxy-4-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)C[C@@H](CC(=O)[O-])OC(=O)CC(=O)O
InChIInChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/t7-/m1/s1
InChIKeyZGNBLKBZJBJFDG-SSDOTTSWSA-N
XLogP-1.78
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 5-1.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2-carboxyacetyl)oxy-4-(trimethylazaniumyl)butanoate?
The IUPAC name of (3R)-3-(2-carboxyacetyl)oxy-4-(trimethylazaniumyl)butanoate (CID 91825606) is (3R)-3-(2-carboxyacetyl)oxy-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for (3R)-3-(2-carboxyacetyl)oxy-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for (3R)-3-(2-carboxyacetyl)oxy-4-(trimethylazaniumyl)butanoate is C[N+](C)(C)C[C@@H](CC(=O)[O-])OC(=O)CC(=O)O.
What is the InChIKey of (3R)-3-(2-carboxyacetyl)oxy-4-(trimethylazaniumyl)butanoate?
The InChIKey is ZGNBLKBZJBJFDG-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/t7-/m1/s1.
What are the key properties of (3R)-3-(2-carboxyacetyl)oxy-4-(trimethylazaniumyl)butanoate?
(3R)-3-(2-carboxyacetyl)oxy-4-(trimethylazaniumyl)butanoate has a molecular weight of 247.25 g/mol, XLogP of -1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2-carboxyacetyl)oxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 91825606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).