3-(2-methoxyethoxy)-2-(pyrrolidin-1-ylmethyl)butanoic acid

C12H23NO4 — CID 66704862

IUPAC3-(2-methoxyethoxy)-2-(pyrrolidin-1-ylmethyl)butanoic acid
SMILESCOCCOC(C)C(CN1CCCC1)C(=O)O
InChIInChI=1S/C12H23NO4/c1-10(17-8-7-16-2)11(12(14)15)9-13-5-3-4-6-13/h10-11H,3-9H2,1-2H3,(H,14,15)
InChIKeyLPPKHPGTNCZOKD-UHFFFAOYSA-N
MW245.32 g/mol
LogP0.83
Rot. Bonds8

About 3-(2-methoxyethoxy)-2-(pyrrolidin-1-ylmethyl)butanoic acid

3-(2-methoxyethoxy)-2-(pyrrolidin-1-ylmethyl)butanoic acid (PubChem CID 66704862) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is 3-(2-methoxyethoxy)-2-(pyrrolidin-1-ylmethyl)butanoic acid.

Molecular Properties

Compound Name3-(2-methoxyethoxy)-2-(pyrrolidin-1-ylmethyl)butanoic acid
PubChem CID66704862
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name3-(2-methoxyethoxy)-2-(pyrrolidin-1-ylmethyl)butanoic acid
SMILESCOCCOC(C)C(CN1CCCC1)C(=O)O
InChIInChI=1S/C12H23NO4/c1-10(17-8-7-16-2)11(12(14)15)9-13-5-3-4-6-13/h10-11H,3-9H2,1-2H3,(H,14,15)
InChIKeyLPPKHPGTNCZOKD-UHFFFAOYSA-N
XLogP0.83
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethoxy)-2-(pyrrolidin-1-ylmethyl)butanoic acid?
The IUPAC name of 3-(2-methoxyethoxy)-2-(pyrrolidin-1-ylmethyl)butanoic acid (CID 66704862) is 3-(2-methoxyethoxy)-2-(pyrrolidin-1-ylmethyl)butanoic acid.
What is the SMILES notation for 3-(2-methoxyethoxy)-2-(pyrrolidin-1-ylmethyl)butanoic acid?
The canonical SMILES for 3-(2-methoxyethoxy)-2-(pyrrolidin-1-ylmethyl)butanoic acid is COCCOC(C)C(CN1CCCC1)C(=O)O.
What is the InChIKey of 3-(2-methoxyethoxy)-2-(pyrrolidin-1-ylmethyl)butanoic acid?
The InChIKey is LPPKHPGTNCZOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-10(17-8-7-16-2)11(12(14)15)9-13-5-3-4-6-13/h10-11H,3-9H2,1-2H3,(H,14,15).
What are the key properties of 3-(2-methoxyethoxy)-2-(pyrrolidin-1-ylmethyl)butanoic acid?
3-(2-methoxyethoxy)-2-(pyrrolidin-1-ylmethyl)butanoic acid has a molecular weight of 245.32 g/mol, XLogP of 0.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethoxy)-2-(pyrrolidin-1-ylmethyl)butanoic acid is sourced from PubChem (CID 66704862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).