3,3-dimethylaziridine-2-carboxylic acid

C5H9NO2 — CID 55287082

IUPAC3,3-dimethylaziridine-2-carboxylic acid
SMILESCC1(C)NC1C(=O)O
InChIInChI=1S/C5H9NO2/c1-5(2)3(6-5)4(7)8/h3,6H,1-2H3,(H,7,8)
InChIKeyLQNRQHXPYZSWHH-UHFFFAOYSA-N
MW115.13 g/mol
LogP-0.18
Rot. Bonds1

About 3,3-dimethylaziridine-2-carboxylic acid

3,3-dimethylaziridine-2-carboxylic acid (PubChem CID 55287082) has the molecular formula C5H9NO2 and a molecular weight of 115.13 g/mol. Its IUPAC name is 3,3-dimethylaziridine-2-carboxylic acid.

Molecular Properties

Compound Name3,3-dimethylaziridine-2-carboxylic acid
PubChem CID55287082
Molecular FormulaC5H9NO2
Molecular Weight115.13 g/mol
Exact Mass115.06
IUPAC Name3,3-dimethylaziridine-2-carboxylic acid
SMILESCC1(C)NC1C(=O)O
InChIInChI=1S/C5H9NO2/c1-5(2)3(6-5)4(7)8/h3,6H,1-2H3,(H,7,8)
InChIKeyLQNRQHXPYZSWHH-UHFFFAOYSA-N
XLogP-0.18
TPSA59.24 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.13
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
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 3,3-dimethylaziridine-2-carboxylic acid?
The IUPAC name of 3,3-dimethylaziridine-2-carboxylic acid (CID 55287082) is 3,3-dimethylaziridine-2-carboxylic acid.
What is the SMILES notation for 3,3-dimethylaziridine-2-carboxylic acid?
The canonical SMILES for 3,3-dimethylaziridine-2-carboxylic acid is CC1(C)NC1C(=O)O.
What is the InChIKey of 3,3-dimethylaziridine-2-carboxylic acid?
The InChIKey is LQNRQHXPYZSWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO2/c1-5(2)3(6-5)4(7)8/h3,6H,1-2H3,(H,7,8).
What are the key properties of 3,3-dimethylaziridine-2-carboxylic acid?
3,3-dimethylaziridine-2-carboxylic acid has a molecular weight of 115.13 g/mol, XLogP of -0.18, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylaziridine-2-carboxylic acid is sourced from PubChem (CID 55287082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).