[(2S,3R,4R)-4,5-diacetyloxy-3-azidooxolan-2-yl]methyl benzoate

C16H17N3O7 — CID 13008531

IUPAC[(2S,3R,4R)-4,5-diacetyloxy-3-azidooxolan-2-yl]methyl benzoate
SMILESCC(=O)OC1O[C@H](COC(=O)c2ccccc2)[C@@H](N=[N+]=[N-])[C@H]1OC(C)=O
InChIInChI=1S/C16H17N3O7/c1-9(20)24-14-13(18-19-17)12(26-16(14)25-10(2)21)8-23-15(22)11-6-4-3-5-7-11/h3-7,12-14,16H,8H2,1-2H3/t12-,13-,14-,16?/m1/s1
InChIKeyNLRNMHPVJWQBIY-QFBZGTDSSA-N
MW363.33 g/mol
LogP1.74
Rot. Bonds6

About [(2S,3R,4R)-4,5-diacetyloxy-3-azidooxolan-2-yl]methyl benzoate

[(2S,3R,4R)-4,5-diacetyloxy-3-azidooxolan-2-yl]methyl benzoate (PubChem CID 13008531) has the molecular formula C16H17N3O7 and a molecular weight of 363.33 g/mol. Its IUPAC name is [(2S,3R,4R)-4,5-diacetyloxy-3-azidooxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,3R,4R)-4,5-diacetyloxy-3-azidooxolan-2-yl]methyl benzoate
PubChem CID13008531
Molecular FormulaC16H17N3O7
Molecular Weight363.33 g/mol
Exact Mass363.11
IUPAC Name[(2S,3R,4R)-4,5-diacetyloxy-3-azidooxolan-2-yl]methyl benzoate
SMILESCC(=O)OC1O[C@H](COC(=O)c2ccccc2)[C@@H](N=[N+]=[N-])[C@H]1OC(C)=O
InChIInChI=1S/C16H17N3O7/c1-9(20)24-14-13(18-19-17)12(26-16(14)25-10(2)21)8-23-15(22)11-6-4-3-5-7-11/h3-7,12-14,16H,8H2,1-2H3/t12-,13-,14-,16?/m1/s1
InChIKeyNLRNMHPVJWQBIY-QFBZGTDSSA-N
XLogP1.74
TPSA136.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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 [(2S,3R,4R)-4,5-diacetyloxy-3-azidooxolan-2-yl]methyl benzoate?
The IUPAC name of [(2S,3R,4R)-4,5-diacetyloxy-3-azidooxolan-2-yl]methyl benzoate (CID 13008531) is [(2S,3R,4R)-4,5-diacetyloxy-3-azidooxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,3R,4R)-4,5-diacetyloxy-3-azidooxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,3R,4R)-4,5-diacetyloxy-3-azidooxolan-2-yl]methyl benzoate is CC(=O)OC1O[C@H](COC(=O)c2ccccc2)[C@@H](N=[N+]=[N-])[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4R)-4,5-diacetyloxy-3-azidooxolan-2-yl]methyl benzoate?
The InChIKey is NLRNMHPVJWQBIY-QFBZGTDSSA-N. The full InChI is InChI=1S/C16H17N3O7/c1-9(20)24-14-13(18-19-17)12(26-16(14)25-10(2)21)8-23-15(22)11-6-4-3-5-7-11/h3-7,12-14,16H,8H2,1-2H3/t12-,13-,14-,16?/m1/s1.
What are the key properties of [(2S,3R,4R)-4,5-diacetyloxy-3-azidooxolan-2-yl]methyl benzoate?
[(2S,3R,4R)-4,5-diacetyloxy-3-azidooxolan-2-yl]methyl benzoate has a molecular weight of 363.33 g/mol, XLogP of 1.74, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R)-4,5-diacetyloxy-3-azidooxolan-2-yl]methyl benzoate is sourced from PubChem (CID 13008531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).