methyl aziridine-2-carboxylate

C4H7NO2 — CID 534940

IUPACmethyl aziridine-2-carboxylate
SMILESCOC(=O)C1CN1
InChIInChI=1S/C4H7NO2/c1-7-4(6)3-2-5-3/h3,5H,2H2,1H3
InChIKeyZWCVDRJTYFIPIV-UHFFFAOYSA-N
MW101.11 g/mol
LogP-0.87
Rot. Bonds1

About methyl aziridine-2-carboxylate

methyl aziridine-2-carboxylate (PubChem CID 534940) has the molecular formula C4H7NO2 and a molecular weight of 101.11 g/mol. Its IUPAC name is methyl aziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl aziridine-2-carboxylate
PubChem CID534940
Molecular FormulaC4H7NO2
Molecular Weight101.11 g/mol
Exact Mass101.05
IUPAC Namemethyl aziridine-2-carboxylate
SMILESCOC(=O)C1CN1
InChIInChI=1S/C4H7NO2/c1-7-4(6)3-2-5-3/h3,5H,2H2,1H3
InChIKeyZWCVDRJTYFIPIV-UHFFFAOYSA-N
XLogP-0.87
TPSA48.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500101.11
LogP ≤ 5-0.87
H-Bond Donors ≤ 51
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 methyl aziridine-2-carboxylate?
The IUPAC name of methyl aziridine-2-carboxylate (CID 534940) is methyl aziridine-2-carboxylate.
What is the SMILES notation for methyl aziridine-2-carboxylate?
The canonical SMILES for methyl aziridine-2-carboxylate is COC(=O)C1CN1.
What is the InChIKey of methyl aziridine-2-carboxylate?
The InChIKey is ZWCVDRJTYFIPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO2/c1-7-4(6)3-2-5-3/h3,5H,2H2,1H3.
What are the key properties of methyl aziridine-2-carboxylate?
methyl aziridine-2-carboxylate has a molecular weight of 101.11 g/mol, XLogP of -0.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl aziridine-2-carboxylate is sourced from PubChem (CID 534940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).