3-(methoxymethyl)aziridine-2-carboxylic acid

C5H9NO3 — CID 175892985

IUPAC3-(methoxymethyl)aziridine-2-carboxylic acid
SMILESCOCC1NC1C(=O)O
InChIInChI=1S/C5H9NO3/c1-9-2-3-4(6-3)5(7)8/h3-4,6H,2H2,1H3,(H,7,8)
InChIKeyQUKNKBHZEYVNDR-UHFFFAOYSA-N
MW131.13 g/mol
LogP-0.94
Rot. Bonds3

About 3-(methoxymethyl)aziridine-2-carboxylic acid

3-(methoxymethyl)aziridine-2-carboxylic acid (PubChem CID 175892985) has the molecular formula C5H9NO3 and a molecular weight of 131.13 g/mol. Its IUPAC name is 3-(methoxymethyl)aziridine-2-carboxylic acid.

Molecular Properties

Compound Name3-(methoxymethyl)aziridine-2-carboxylic acid
PubChem CID175892985
Molecular FormulaC5H9NO3
Molecular Weight131.13 g/mol
Exact Mass131.06
IUPAC Name3-(methoxymethyl)aziridine-2-carboxylic acid
SMILESCOCC1NC1C(=O)O
InChIInChI=1S/C5H9NO3/c1-9-2-3-4(6-3)5(7)8/h3-4,6H,2H2,1H3,(H,7,8)
InChIKeyQUKNKBHZEYVNDR-UHFFFAOYSA-N
XLogP-0.94
TPSA68.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.13
LogP ≤ 5-0.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)aziridine-2-carboxylic acid?
The IUPAC name of 3-(methoxymethyl)aziridine-2-carboxylic acid (CID 175892985) is 3-(methoxymethyl)aziridine-2-carboxylic acid.
What is the SMILES notation for 3-(methoxymethyl)aziridine-2-carboxylic acid?
The canonical SMILES for 3-(methoxymethyl)aziridine-2-carboxylic acid is COCC1NC1C(=O)O.
What is the InChIKey of 3-(methoxymethyl)aziridine-2-carboxylic acid?
The InChIKey is QUKNKBHZEYVNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO3/c1-9-2-3-4(6-3)5(7)8/h3-4,6H,2H2,1H3,(H,7,8).
What are the key properties of 3-(methoxymethyl)aziridine-2-carboxylic acid?
3-(methoxymethyl)aziridine-2-carboxylic acid has a molecular weight of 131.13 g/mol, XLogP of -0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)aziridine-2-carboxylic acid is sourced from PubChem (CID 175892985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).