1-acetyl-2-methylaziridine-2-carboxylic acid

C6H9NO3 — CID 21025954

IUPAC1-acetyl-2-methylaziridine-2-carboxylic acid
SMILESCC(=O)N1CC1(C)C(=O)O
InChIInChI=1S/C6H9NO3/c1-4(8)7-3-6(7,2)5(9)10/h3H2,1-2H3,(H,9,10)
InChIKeyLHGLDFCGJMLJAU-UHFFFAOYSA-N
MW143.14 g/mol
LogP-0.31
Rot. Bonds1

About 1-acetyl-2-methylaziridine-2-carboxylic acid

1-acetyl-2-methylaziridine-2-carboxylic acid (PubChem CID 21025954) has the molecular formula C6H9NO3 and a molecular weight of 143.14 g/mol. Its IUPAC name is 1-acetyl-2-methylaziridine-2-carboxylic acid.

Molecular Properties

Compound Name1-acetyl-2-methylaziridine-2-carboxylic acid
PubChem CID21025954
Molecular FormulaC6H9NO3
Molecular Weight143.14 g/mol
Exact Mass143.06
IUPAC Name1-acetyl-2-methylaziridine-2-carboxylic acid
SMILESCC(=O)N1CC1(C)C(=O)O
InChIInChI=1S/C6H9NO3/c1-4(8)7-3-6(7,2)5(9)10/h3H2,1-2H3,(H,9,10)
InChIKeyLHGLDFCGJMLJAU-UHFFFAOYSA-N
XLogP-0.31
TPSA57.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.14
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-acetyl-2-methylaziridine-2-carboxylic acid?
The IUPAC name of 1-acetyl-2-methylaziridine-2-carboxylic acid (CID 21025954) is 1-acetyl-2-methylaziridine-2-carboxylic acid.
What is the SMILES notation for 1-acetyl-2-methylaziridine-2-carboxylic acid?
The canonical SMILES for 1-acetyl-2-methylaziridine-2-carboxylic acid is CC(=O)N1CC1(C)C(=O)O.
What is the InChIKey of 1-acetyl-2-methylaziridine-2-carboxylic acid?
The InChIKey is LHGLDFCGJMLJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO3/c1-4(8)7-3-6(7,2)5(9)10/h3H2,1-2H3,(H,9,10).
What are the key properties of 1-acetyl-2-methylaziridine-2-carboxylic acid?
1-acetyl-2-methylaziridine-2-carboxylic acid has a molecular weight of 143.14 g/mol, XLogP of -0.31, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-2-methylaziridine-2-carboxylic acid is sourced from PubChem (CID 21025954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).