phenyl (3R,4R)-5-azido-4-hydroxy-3-phenyl-1,2-oxazolidine-2-carboxylate

C16H14N4O4 — CID 134850566

IUPACphenyl (3R,4R)-5-azido-4-hydroxy-3-phenyl-1,2-oxazolidine-2-carboxylate
SMILES[N-]=[N+]=NC1ON(C(=O)Oc2ccccc2)[C@H](c2ccccc2)[C@H]1O
InChIInChI=1S/C16H14N4O4/c17-19-18-15-14(21)13(11-7-3-1-4-8-11)20(24-15)16(22)23-12-9-5-2-6-10-12/h1-10,13-15,21H/t13-,14-,15?/m1/s1
InChIKeyLVNQIFMGTYEDKG-GRKKQISMSA-N
MW326.31 g/mol
LogP3.17
Rot. Bonds3

About phenyl (3R,4R)-5-azido-4-hydroxy-3-phenyl-1,2-oxazolidine-2-carboxylate

phenyl (3R,4R)-5-azido-4-hydroxy-3-phenyl-1,2-oxazolidine-2-carboxylate (PubChem CID 134850566) has the molecular formula C16H14N4O4 and a molecular weight of 326.31 g/mol. Its IUPAC name is phenyl (3R,4R)-5-azido-4-hydroxy-3-phenyl-1,2-oxazolidine-2-carboxylate.

Molecular Properties

Compound Namephenyl (3R,4R)-5-azido-4-hydroxy-3-phenyl-1,2-oxazolidine-2-carboxylate
PubChem CID134850566
Molecular FormulaC16H14N4O4
Molecular Weight326.31 g/mol
Exact Mass326.10
IUPAC Namephenyl (3R,4R)-5-azido-4-hydroxy-3-phenyl-1,2-oxazolidine-2-carboxylate
SMILES[N-]=[N+]=NC1ON(C(=O)Oc2ccccc2)[C@H](c2ccccc2)[C@H]1O
InChIInChI=1S/C16H14N4O4/c17-19-18-15-14(21)13(11-7-3-1-4-8-11)20(24-15)16(22)23-12-9-5-2-6-10-12/h1-10,13-15,21H/t13-,14-,15?/m1/s1
InChIKeyLVNQIFMGTYEDKG-GRKKQISMSA-N
XLogP3.17
TPSA107.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 53.17
H-Bond Donors ≤ 51
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 phenyl (3R,4R)-5-azido-4-hydroxy-3-phenyl-1,2-oxazolidine-2-carboxylate?
The IUPAC name of phenyl (3R,4R)-5-azido-4-hydroxy-3-phenyl-1,2-oxazolidine-2-carboxylate (CID 134850566) is phenyl (3R,4R)-5-azido-4-hydroxy-3-phenyl-1,2-oxazolidine-2-carboxylate.
What is the SMILES notation for phenyl (3R,4R)-5-azido-4-hydroxy-3-phenyl-1,2-oxazolidine-2-carboxylate?
The canonical SMILES for phenyl (3R,4R)-5-azido-4-hydroxy-3-phenyl-1,2-oxazolidine-2-carboxylate is [N-]=[N+]=NC1ON(C(=O)Oc2ccccc2)[C@H](c2ccccc2)[C@H]1O.
What is the InChIKey of phenyl (3R,4R)-5-azido-4-hydroxy-3-phenyl-1,2-oxazolidine-2-carboxylate?
The InChIKey is LVNQIFMGTYEDKG-GRKKQISMSA-N. The full InChI is InChI=1S/C16H14N4O4/c17-19-18-15-14(21)13(11-7-3-1-4-8-11)20(24-15)16(22)23-12-9-5-2-6-10-12/h1-10,13-15,21H/t13-,14-,15?/m1/s1.
What are the key properties of phenyl (3R,4R)-5-azido-4-hydroxy-3-phenyl-1,2-oxazolidine-2-carboxylate?
phenyl (3R,4R)-5-azido-4-hydroxy-3-phenyl-1,2-oxazolidine-2-carboxylate has a molecular weight of 326.31 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (3R,4R)-5-azido-4-hydroxy-3-phenyl-1,2-oxazolidine-2-carboxylate is sourced from PubChem (CID 134850566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).