methyl 3-phenyloxaziridine-2-carboxylate

C9H9NO3 — CID 18523039

IUPACmethyl 3-phenyloxaziridine-2-carboxylate
SMILESCOC(=O)N1OC1c1ccccc1
InChIInChI=1S/C9H9NO3/c1-12-9(11)10-8(13-10)7-5-3-2-4-6-7/h2-6,8H,1H3
InChIKeyZAHRKOJKQBSMTP-UHFFFAOYSA-N
MW179.17 g/mol
LogP1.70
Rot. Bonds1

About methyl 3-phenyloxaziridine-2-carboxylate

methyl 3-phenyloxaziridine-2-carboxylate (PubChem CID 18523039) has the molecular formula C9H9NO3 and a molecular weight of 179.17 g/mol. Its IUPAC name is methyl 3-phenyloxaziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-phenyloxaziridine-2-carboxylate
PubChem CID18523039
Molecular FormulaC9H9NO3
Molecular Weight179.17 g/mol
Exact Mass179.06
IUPAC Namemethyl 3-phenyloxaziridine-2-carboxylate
SMILESCOC(=O)N1OC1c1ccccc1
InChIInChI=1S/C9H9NO3/c1-12-9(11)10-8(13-10)7-5-3-2-4-6-7/h2-6,8H,1H3
InChIKeyZAHRKOJKQBSMTP-UHFFFAOYSA-N
XLogP1.70
TPSA41.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-phenyloxaziridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-phenyloxaziridine-2-carboxylate?
The IUPAC name of methyl 3-phenyloxaziridine-2-carboxylate (CID 18523039) is methyl 3-phenyloxaziridine-2-carboxylate.
What is the SMILES notation for methyl 3-phenyloxaziridine-2-carboxylate?
The canonical SMILES for methyl 3-phenyloxaziridine-2-carboxylate is COC(=O)N1OC1c1ccccc1.
What is the InChIKey of methyl 3-phenyloxaziridine-2-carboxylate?
The InChIKey is ZAHRKOJKQBSMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c1-12-9(11)10-8(13-10)7-5-3-2-4-6-7/h2-6,8H,1H3.
What are the key properties of methyl 3-phenyloxaziridine-2-carboxylate?
methyl 3-phenyloxaziridine-2-carboxylate has a molecular weight of 179.17 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-phenyloxaziridine-2-carboxylate is sourced from PubChem (CID 18523039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).