methyl 4-[(1R,2S)-2-azido-3-fluoro-1-hydroxypropyl]benzoate

C11H12FN3O3 — CID 71066746

IUPACmethyl 4-[(1R,2S)-2-azido-3-fluoro-1-hydroxypropyl]benzoate
SMILESCOC(=O)c1ccc([C@@H](O)[C@@H](CF)N=[N+]=[N-])cc1
InChIInChI=1S/C11H12FN3O3/c1-18-11(17)8-4-2-7(3-5-8)10(16)9(6-12)14-15-13/h2-5,9-10,16H,6H2,1H3/t9-,10-/m1/s1
InChIKeyOYQKQXOBVLZMQX-NXEZZACHSA-N
MW253.23 g/mol
LogP2.15
Rot. Bonds5

About methyl 4-[(1R,2S)-2-azido-3-fluoro-1-hydroxypropyl]benzoate

methyl 4-[(1R,2S)-2-azido-3-fluoro-1-hydroxypropyl]benzoate (PubChem CID 71066746) has the molecular formula C11H12FN3O3 and a molecular weight of 253.23 g/mol. Its IUPAC name is methyl 4-[(1R,2S)-2-azido-3-fluoro-1-hydroxypropyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1R,2S)-2-azido-3-fluoro-1-hydroxypropyl]benzoate
PubChem CID71066746
Molecular FormulaC11H12FN3O3
Molecular Weight253.23 g/mol
Exact Mass253.09
IUPAC Namemethyl 4-[(1R,2S)-2-azido-3-fluoro-1-hydroxypropyl]benzoate
SMILESCOC(=O)c1ccc([C@@H](O)[C@@H](CF)N=[N+]=[N-])cc1
InChIInChI=1S/C11H12FN3O3/c1-18-11(17)8-4-2-7(3-5-8)10(16)9(6-12)14-15-13/h2-5,9-10,16H,6H2,1H3/t9-,10-/m1/s1
InChIKeyOYQKQXOBVLZMQX-NXEZZACHSA-N
XLogP2.15
TPSA95.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.23
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 methyl 4-[(1R,2S)-2-azido-3-fluoro-1-hydroxypropyl]benzoate?
The IUPAC name of methyl 4-[(1R,2S)-2-azido-3-fluoro-1-hydroxypropyl]benzoate (CID 71066746) is methyl 4-[(1R,2S)-2-azido-3-fluoro-1-hydroxypropyl]benzoate.
What is the SMILES notation for methyl 4-[(1R,2S)-2-azido-3-fluoro-1-hydroxypropyl]benzoate?
The canonical SMILES for methyl 4-[(1R,2S)-2-azido-3-fluoro-1-hydroxypropyl]benzoate is COC(=O)c1ccc([C@@H](O)[C@@H](CF)N=[N+]=[N-])cc1.
What is the InChIKey of methyl 4-[(1R,2S)-2-azido-3-fluoro-1-hydroxypropyl]benzoate?
The InChIKey is OYQKQXOBVLZMQX-NXEZZACHSA-N. The full InChI is InChI=1S/C11H12FN3O3/c1-18-11(17)8-4-2-7(3-5-8)10(16)9(6-12)14-15-13/h2-5,9-10,16H,6H2,1H3/t9-,10-/m1/s1.
What are the key properties of methyl 4-[(1R,2S)-2-azido-3-fluoro-1-hydroxypropyl]benzoate?
methyl 4-[(1R,2S)-2-azido-3-fluoro-1-hydroxypropyl]benzoate has a molecular weight of 253.23 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1R,2S)-2-azido-3-fluoro-1-hydroxypropyl]benzoate is sourced from PubChem (CID 71066746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).