1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidin-1-ium-1-carboxylic acid

C11H20NO5+ — CID 23512059

IUPAC1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidin-1-ium-1-carboxylic acid
SMILESCC(C)(C)OC(=O)CO[N+]1(C(=O)O)CCCC1
InChIInChI=1S/C11H19NO5/c1-11(2,3)17-9(13)8-16-12(10(14)15)6-4-5-7-12/h4-8H2,1-3H3/p+1
InChIKeyYHKBUMABZXOYLJ-UHFFFAOYSA-O
MW246.28 g/mol
LogP1.55
Rot. Bonds3

About 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidin-1-ium-1-carboxylic acid

1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidin-1-ium-1-carboxylic acid (PubChem CID 23512059) has the molecular formula C11H20NO5+ and a molecular weight of 246.28 g/mol. Its IUPAC name is 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidin-1-ium-1-carboxylic acid
PubChem CID23512059
Molecular FormulaC11H20NO5+
Molecular Weight246.28 g/mol
Exact Mass246.13
IUPAC Name1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidin-1-ium-1-carboxylic acid
SMILESCC(C)(C)OC(=O)CO[N+]1(C(=O)O)CCCC1
InChIInChI=1S/C11H19NO5/c1-11(2,3)17-9(13)8-16-12(10(14)15)6-4-5-7-12/h4-8H2,1-3H3/p+1
InChIKeyYHKBUMABZXOYLJ-UHFFFAOYSA-O
XLogP1.55
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 51.55
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidin-1-ium-1-carboxylic acid (CID 23512059) is 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidin-1-ium-1-carboxylic acid is CC(C)(C)OC(=O)CO[N+]1(C(=O)O)CCCC1.
What is the InChIKey of 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is YHKBUMABZXOYLJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H19NO5/c1-11(2,3)17-9(13)8-16-12(10(14)15)6-4-5-7-12/h4-8H2,1-3H3/p+1.
What are the key properties of 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidin-1-ium-1-carboxylic acid?
1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 246.28 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 23512059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).