3-[1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-2-methyl-3-oxopropanoate

C11H19NO6 — CID 156960934

IUPAC3-[1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-2-methyl-3-oxopropanoate
SMILESCC(C(=O)[O-])C(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C11H19NO6/c1-7(10(15)16)11(17)18-8(5-9(13)14)6-12(2,3)4/h7-8H,5-6H2,1-4H3,(H-,13,14,15,16)
InChIKeyXROYFEWIXXCPAW-UHFFFAOYSA-N
MW261.27 g/mol
LogP-1.53
Rot. Bonds7

About 3-[1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-2-methyl-3-oxopropanoate

3-[1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-2-methyl-3-oxopropanoate (PubChem CID 156960934) has the molecular formula C11H19NO6 and a molecular weight of 261.27 g/mol. Its IUPAC name is 3-[1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-2-methyl-3-oxopropanoate.

Molecular Properties

Compound Name3-[1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-2-methyl-3-oxopropanoate
PubChem CID156960934
Molecular FormulaC11H19NO6
Molecular Weight261.27 g/mol
Exact Mass261.12
IUPAC Name3-[1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-2-methyl-3-oxopropanoate
SMILESCC(C(=O)[O-])C(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C11H19NO6/c1-7(10(15)16)11(17)18-8(5-9(13)14)6-12(2,3)4/h7-8H,5-6H2,1-4H3,(H-,13,14,15,16)
InChIKeyXROYFEWIXXCPAW-UHFFFAOYSA-N
XLogP-1.53
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 5-1.53
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 3-[1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-2-methyl-3-oxopropanoate?
The IUPAC name of 3-[1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-2-methyl-3-oxopropanoate (CID 156960934) is 3-[1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-2-methyl-3-oxopropanoate.
What is the SMILES notation for 3-[1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-2-methyl-3-oxopropanoate?
The canonical SMILES for 3-[1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-2-methyl-3-oxopropanoate is CC(C(=O)[O-])C(=O)OC(CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of 3-[1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-2-methyl-3-oxopropanoate?
The InChIKey is XROYFEWIXXCPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO6/c1-7(10(15)16)11(17)18-8(5-9(13)14)6-12(2,3)4/h7-8H,5-6H2,1-4H3,(H-,13,14,15,16).
What are the key properties of 3-[1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-2-methyl-3-oxopropanoate?
3-[1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-2-methyl-3-oxopropanoate has a molecular weight of 261.27 g/mol, XLogP of -1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-2-methyl-3-oxopropanoate is sourced from PubChem (CID 156960934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).