ethyl 2-[(2R,4S)-4-azido-5-oxooxolan-2-yl]acetate

C8H11N3O4 — CID 11009280

IUPACethyl 2-[(2R,4S)-4-azido-5-oxooxolan-2-yl]acetate
SMILESCCOC(=O)C[C@H]1C[C@H](N=[N+]=[N-])C(=O)O1
InChIInChI=1S/C8H11N3O4/c1-2-14-7(12)4-5-3-6(10-11-9)8(13)15-5/h5-6H,2-4H2,1H3/t5-,6+/m1/s1
InChIKeyCIMYAOUMSCJUFI-RITPCOANSA-N
MW213.19 g/mol
LogP0.93
Rot. Bonds4

About ethyl 2-[(2R,4S)-4-azido-5-oxooxolan-2-yl]acetate

ethyl 2-[(2R,4S)-4-azido-5-oxooxolan-2-yl]acetate (PubChem CID 11009280) has the molecular formula C8H11N3O4 and a molecular weight of 213.19 g/mol. Its IUPAC name is ethyl 2-[(2R,4S)-4-azido-5-oxooxolan-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2R,4S)-4-azido-5-oxooxolan-2-yl]acetate
PubChem CID11009280
Molecular FormulaC8H11N3O4
Molecular Weight213.19 g/mol
Exact Mass213.07
IUPAC Nameethyl 2-[(2R,4S)-4-azido-5-oxooxolan-2-yl]acetate
SMILESCCOC(=O)C[C@H]1C[C@H](N=[N+]=[N-])C(=O)O1
InChIInChI=1S/C8H11N3O4/c1-2-14-7(12)4-5-3-6(10-11-9)8(13)15-5/h5-6H,2-4H2,1H3/t5-,6+/m1/s1
InChIKeyCIMYAOUMSCJUFI-RITPCOANSA-N
XLogP0.93
TPSA101.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R,4S)-4-azido-5-oxooxolan-2-yl]acetate?
The IUPAC name of ethyl 2-[(2R,4S)-4-azido-5-oxooxolan-2-yl]acetate (CID 11009280) is ethyl 2-[(2R,4S)-4-azido-5-oxooxolan-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(2R,4S)-4-azido-5-oxooxolan-2-yl]acetate?
The canonical SMILES for ethyl 2-[(2R,4S)-4-azido-5-oxooxolan-2-yl]acetate is CCOC(=O)C[C@H]1C[C@H](N=[N+]=[N-])C(=O)O1.
What is the InChIKey of ethyl 2-[(2R,4S)-4-azido-5-oxooxolan-2-yl]acetate?
The InChIKey is CIMYAOUMSCJUFI-RITPCOANSA-N. The full InChI is InChI=1S/C8H11N3O4/c1-2-14-7(12)4-5-3-6(10-11-9)8(13)15-5/h5-6H,2-4H2,1H3/t5-,6+/m1/s1.
What are the key properties of ethyl 2-[(2R,4S)-4-azido-5-oxooxolan-2-yl]acetate?
ethyl 2-[(2R,4S)-4-azido-5-oxooxolan-2-yl]acetate has a molecular weight of 213.19 g/mol, XLogP of 0.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R,4S)-4-azido-5-oxooxolan-2-yl]acetate is sourced from PubChem (CID 11009280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).