(2R,4R)-2-(azidomethyl)-4-(2-methylphenyl)oxolane

C₁₂H₁₅N₃O — CID 125456018

About (2R,4R)-2-(azidomethyl)-4-(2-methylphenyl)oxolane

(2R,4R)-2-(azidomethyl)-4-(2-methylphenyl)oxolane (PubChem CID 125456018) has the molecular formula C₁₂H₁₅N₃O and a molecular weight of 217.27 g/mol. Its IUPAC name is (2R,4R)-2-(azidomethyl)-4-(2-methylphenyl)oxolane.

Molecular Properties

• Compound Name: (2R,4R)-2-(azidomethyl)-4-(2-methylphenyl)oxolane
• PubChem CID: 125456018
• Molecular Formula: C₁₂H₁₅N₃O
• Molecular Weight: 217.27 g/mol
• Exact Mass: 217.12
• IUPAC Name: (2R,4R)-2-(azidomethyl)-4-(2-methylphenyl)oxolane
• SMILES: Cc1ccccc1[C@@H]1CO[C@@H](CN=[N+]=[N-])C1
• InChI: InChI=1S/C12H15N3O/c1-9-4-2-3-5-12(9)10-6-11(16-8-10)7-14-15-13/h2-5,10-11H,6-8H2,1H3/t10-,11+/m0/s1
• InChIKey: JTMXCPVLXZAMKC-WDEREUQCSA-N
• XLogP: 3.18
• TPSA: 57.99 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	217.27
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-(azidomethyl)-4-(2-methylphenyl)oxolane?

The IUPAC name of (2R,4R)-2-(azidomethyl)-4-(2-methylphenyl)oxolane (CID 125456018) is (2R,4R)-2-(azidomethyl)-4-(2-methylphenyl)oxolane.

What is the SMILES notation for (2R,4R)-2-(azidomethyl)-4-(2-methylphenyl)oxolane?

The canonical SMILES for (2R,4R)-2-(azidomethyl)-4-(2-methylphenyl)oxolane is Cc1ccccc1[C@@H]1CO[C@@H](CN=[N+]=[N-])C1.

What is the InChIKey of (2R,4R)-2-(azidomethyl)-4-(2-methylphenyl)oxolane?

The InChIKey is JTMXCPVLXZAMKC-WDEREUQCSA-N. The full InChI is InChI=1S/C12H15N3O/c1-9-4-2-3-5-12(9)10-6-11(16-8-10)7-14-15-13/h2-5,10-11H,6-8H2,1H3/t10-,11+/m0/s1.

What are the key properties of (2R,4R)-2-(azidomethyl)-4-(2-methylphenyl)oxolane?

(2R,4R)-2-(azidomethyl)-4-(2-methylphenyl)oxolane has a molecular weight of 217.27 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-2-(azidomethyl)-4-(2-methylphenyl)oxolane is sourced from PubChem (CID 125456018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 125456018 — identifiers, structure, computed properties (public domain)

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