[(2R,3S,4S)-3-acetyloxy-4-azido-5-chlorooxolan-2-yl]methyl benzoate

C14H14ClN3O5 — CID 54476303

IUPAC[(2R,3S,4S)-3-acetyloxy-4-azido-5-chlorooxolan-2-yl]methyl benzoate
SMILESCC(=O)O[C@H]1[C@H](N=[N+]=[N-])C(Cl)O[C@@H]1COC(=O)c1ccccc1
InChIInChI=1S/C14H14ClN3O5/c1-8(19)22-12-10(23-13(15)11(12)17-18-16)7-21-14(20)9-5-3-2-4-6-9/h2-6,10-13H,7H2,1H3/t10-,11+,12-,13?/m1/s1
InChIKeyXLUYDIYVOAGZEH-DAAZQVBGSA-N
MW339.74 g/mol
LogP2.42
Rot. Bonds5

About [(2R,3S,4S)-3-acetyloxy-4-azido-5-chlorooxolan-2-yl]methyl benzoate

[(2R,3S,4S)-3-acetyloxy-4-azido-5-chlorooxolan-2-yl]methyl benzoate (PubChem CID 54476303) has the molecular formula C14H14ClN3O5 and a molecular weight of 339.74 g/mol. Its IUPAC name is [(2R,3S,4S)-3-acetyloxy-4-azido-5-chlorooxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,4S)-3-acetyloxy-4-azido-5-chlorooxolan-2-yl]methyl benzoate
PubChem CID54476303
Molecular FormulaC14H14ClN3O5
Molecular Weight339.74 g/mol
Exact Mass339.06
IUPAC Name[(2R,3S,4S)-3-acetyloxy-4-azido-5-chlorooxolan-2-yl]methyl benzoate
SMILESCC(=O)O[C@H]1[C@H](N=[N+]=[N-])C(Cl)O[C@@H]1COC(=O)c1ccccc1
InChIInChI=1S/C14H14ClN3O5/c1-8(19)22-12-10(23-13(15)11(12)17-18-16)7-21-14(20)9-5-3-2-4-6-9/h2-6,10-13H,7H2,1H3/t10-,11+,12-,13?/m1/s1
InChIKeyXLUYDIYVOAGZEH-DAAZQVBGSA-N
XLogP2.42
TPSA110.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.74
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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'}

Analyze [(2R,3S,4S)-3-acetyloxy-4-azido-5-chlorooxolan-2-yl]methyl benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3R,6S)-3,4-diacetyloxy-5-azido-6-chlorooxan-2-yl]methyl acetate
CID 129141116
[(2R,3S,4S,5R,6S)-5-acetyloxy-4-azido-3-hydroxy-6-phenylsulfanyloxan-2-yl]methyl benzoate
CID 12010376
[(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-chlorooxolan-2-yl]methyl benzoate
CID 12806351
[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-chlorooxolan-2-yl]methyl benzoate
CID 12806353
[(3S,4S,6S)-6-[(3S,4S,6S)-6-[(2R,3R,6R)-6-[(2R,3R,6R)-6-[(3R,4R)-6-acetyloxy-2-(acetyloxymethyl)-5-azido-4-methoxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-3-[(2R,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dimethoxyoxan-2-yl]methyl benzoate
CID 59010949
[(3R,5S,6S)-6-[(3R,5S,6S)-6-[(3R,6R)-6-[(3R,6S)-6-[(3S,5S)-6-acetyloxy-2-(acetyloxymethyl)-5-azido-4-methoxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-3-[(2S,5R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dimethoxyoxan-2-yl]methyl benzoate
CID 89003220
[(3S,4S,6S)-3,6-diacetyloxy-4-azido-5-phenylmethoxyoxan-2-yl]methyl acetate;[(3S,4S,6R)-3,6-diacetyloxy-4-azido-5-phenylmethoxyoxan-2-yl]methyl acetate
CID 158836513
[(2R,3R,4S)-5-azido-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
CID 18666645
(4-acetyloxy-3-methoxy-5-methyloxolan-2-yl)methyl benzoate
CID 167200917
[(3S,4R,5R,6S)-3-[(2S,3R,4S,5R)-5-acetyloxy-6-(acetyloxymethyl)-3-benzoyloxy-4-phenylmethoxyoxan-2-yl]oxy-5-azido-6-methoxy-4-phenylmethoxyoxan-2-yl]methyl benzoate
CID 72548906
[(3R,4S,6S)-6-[(3R,4S,6S)-6-[(2S,6R)-6-[(2S,3R,6S)-6-[(3S,4R)-2-(acetyloxymethyl)-5-azido-6-hydroxy-4-methoxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-3-[(2S,5R,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dimethoxyoxan-2-yl]methyl benzoate
CID 89316201
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5R,6R)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-chloro-3-hydroxyoxan-4-yl]oxyoxan-2-yl]methyl acetate
CID 51051087

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-3-acetyloxy-4-azido-5-chlorooxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,4S)-3-acetyloxy-4-azido-5-chlorooxolan-2-yl]methyl benzoate (CID 54476303) is [(2R,3S,4S)-3-acetyloxy-4-azido-5-chlorooxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,4S)-3-acetyloxy-4-azido-5-chlorooxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,4S)-3-acetyloxy-4-azido-5-chlorooxolan-2-yl]methyl benzoate is CC(=O)O[C@H]1[C@H](N=[N+]=[N-])C(Cl)O[C@@H]1COC(=O)c1ccccc1.
What is the InChIKey of [(2R,3S,4S)-3-acetyloxy-4-azido-5-chlorooxolan-2-yl]methyl benzoate?
The InChIKey is XLUYDIYVOAGZEH-DAAZQVBGSA-N. The full InChI is InChI=1S/C14H14ClN3O5/c1-8(19)22-12-10(23-13(15)11(12)17-18-16)7-21-14(20)9-5-3-2-4-6-9/h2-6,10-13H,7H2,1H3/t10-,11+,12-,13?/m1/s1.
What are the key properties of [(2R,3S,4S)-3-acetyloxy-4-azido-5-chlorooxolan-2-yl]methyl benzoate?
[(2R,3S,4S)-3-acetyloxy-4-azido-5-chlorooxolan-2-yl]methyl benzoate has a molecular weight of 339.74 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-3-acetyloxy-4-azido-5-chlorooxolan-2-yl]methyl benzoate is sourced from PubChem (CID 54476303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).