(2S)-aziridine-2-carboxylic acid

C3H5NO2 — CID 11286438

IUPAC(2S)-aziridine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CN1
InChIInChI=1S/C3H5NO2/c5-3(6)2-1-4-2/h2,4H,1H2,(H,5,6)/t2-/m0/s1
InChIKeyWBGBOXYJYPVLQJ-REOHCLBHSA-N
MW87.08 g/mol
LogP-0.96
Rot. Bonds1

About (2S)-aziridine-2-carboxylic acid

(2S)-aziridine-2-carboxylic acid (PubChem CID 11286438) has the molecular formula C3H5NO2 and a molecular weight of 87.08 g/mol. Its IUPAC name is (2S)-aziridine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-aziridine-2-carboxylic acid
PubChem CID11286438
Molecular FormulaC3H5NO2
Molecular Weight87.08 g/mol
Exact Mass87.03
IUPAC Name(2S)-aziridine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CN1
InChIInChI=1S/C3H5NO2/c5-3(6)2-1-4-2/h2,4H,1H2,(H,5,6)/t2-/m0/s1
InChIKeyWBGBOXYJYPVLQJ-REOHCLBHSA-N
XLogP-0.96
TPSA59.24 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50087.08
LogP ≤ 5-0.96
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 (2S)-aziridine-2-carboxylic acid?
The IUPAC name of (2S)-aziridine-2-carboxylic acid (CID 11286438) is (2S)-aziridine-2-carboxylic acid.
What is the SMILES notation for (2S)-aziridine-2-carboxylic acid?
The canonical SMILES for (2S)-aziridine-2-carboxylic acid is O=C(O)[C@@H]1CN1.
What is the InChIKey of (2S)-aziridine-2-carboxylic acid?
The InChIKey is WBGBOXYJYPVLQJ-REOHCLBHSA-N. The full InChI is InChI=1S/C3H5NO2/c5-3(6)2-1-4-2/h2,4H,1H2,(H,5,6)/t2-/m0/s1.
What are the key properties of (2S)-aziridine-2-carboxylic acid?
(2S)-aziridine-2-carboxylic acid has a molecular weight of 87.08 g/mol, XLogP of -0.96, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-aziridine-2-carboxylic acid is sourced from PubChem (CID 11286438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).