ethyl (1R,1aS)-1,1a-dihydroazirino[2,1-b][1,3]benzoxazole-1-carboxylate

C11H11NO3 — CID 138973688

IUPACethyl (1R,1aS)-1,1a-dihydroazirino[2,1-b][1,3]benzoxazole-1-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2Oc3ccccc3N21
InChIInChI=1S/C11H11NO3/c1-2-14-11(13)9-10-12(9)7-5-3-4-6-8(7)15-10/h3-6,9-10H,2H2,1H3/t9-,10+,12?/m1/s1
InChIKeyVOKHCIWQRDOHRK-WFCWDVHWSA-N
MW205.21 g/mol
LogP1.16
Rot. Bonds2

About ethyl (1R,1aS)-1,1a-dihydroazirino[2,1-b][1,3]benzoxazole-1-carboxylate

ethyl (1R,1aS)-1,1a-dihydroazirino[2,1-b][1,3]benzoxazole-1-carboxylate (PubChem CID 138973688) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is ethyl (1R,1aS)-1,1a-dihydroazirino[2,1-b][1,3]benzoxazole-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,1aS)-1,1a-dihydroazirino[2,1-b][1,3]benzoxazole-1-carboxylate
PubChem CID138973688
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Nameethyl (1R,1aS)-1,1a-dihydroazirino[2,1-b][1,3]benzoxazole-1-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2Oc3ccccc3N21
InChIInChI=1S/C11H11NO3/c1-2-14-11(13)9-10-12(9)7-5-3-4-6-8(7)15-10/h3-6,9-10H,2H2,1H3/t9-,10+,12?/m1/s1
InChIKeyVOKHCIWQRDOHRK-WFCWDVHWSA-N
XLogP1.16
TPSA38.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,1aS)-1,1a-dihydroazirino[2,1-b][1,3]benzoxazole-1-carboxylate?
The IUPAC name of ethyl (1R,1aS)-1,1a-dihydroazirino[2,1-b][1,3]benzoxazole-1-carboxylate (CID 138973688) is ethyl (1R,1aS)-1,1a-dihydroazirino[2,1-b][1,3]benzoxazole-1-carboxylate.
What is the SMILES notation for ethyl (1R,1aS)-1,1a-dihydroazirino[2,1-b][1,3]benzoxazole-1-carboxylate?
The canonical SMILES for ethyl (1R,1aS)-1,1a-dihydroazirino[2,1-b][1,3]benzoxazole-1-carboxylate is CCOC(=O)[C@H]1[C@@H]2Oc3ccccc3N21.
What is the InChIKey of ethyl (1R,1aS)-1,1a-dihydroazirino[2,1-b][1,3]benzoxazole-1-carboxylate?
The InChIKey is VOKHCIWQRDOHRK-WFCWDVHWSA-N. The full InChI is InChI=1S/C11H11NO3/c1-2-14-11(13)9-10-12(9)7-5-3-4-6-8(7)15-10/h3-6,9-10H,2H2,1H3/t9-,10+,12?/m1/s1.
What are the key properties of ethyl (1R,1aS)-1,1a-dihydroazirino[2,1-b][1,3]benzoxazole-1-carboxylate?
ethyl (1R,1aS)-1,1a-dihydroazirino[2,1-b][1,3]benzoxazole-1-carboxylate has a molecular weight of 205.21 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,1aS)-1,1a-dihydroazirino[2,1-b][1,3]benzoxazole-1-carboxylate is sourced from PubChem (CID 138973688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).