tert-butyl (2R,3S)-3-azido-2-hydroxy-3-phenylpropanoate

C13H17N3O3 — CID 10539484

IUPACtert-butyl (2R,3S)-3-azido-2-hydroxy-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)[C@H](O)[C@@H](N=[N+]=[N-])c1ccccc1
InChIInChI=1S/C13H17N3O3/c1-13(2,3)19-12(18)11(17)10(15-16-14)9-7-5-4-6-8-9/h4-8,10-11,17H,1-3H3/t10-,11+/m0/s1
InChIKeyXOJQTXJVIJZMLP-WDEREUQCSA-N
MW263.30 g/mol
LogP2.74
Rot. Bonds4

About tert-butyl (2R,3S)-3-azido-2-hydroxy-3-phenylpropanoate

tert-butyl (2R,3S)-3-azido-2-hydroxy-3-phenylpropanoate (PubChem CID 10539484) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is tert-butyl (2R,3S)-3-azido-2-hydroxy-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-3-azido-2-hydroxy-3-phenylpropanoate
PubChem CID10539484
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Nametert-butyl (2R,3S)-3-azido-2-hydroxy-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)[C@H](O)[C@@H](N=[N+]=[N-])c1ccccc1
InChIInChI=1S/C13H17N3O3/c1-13(2,3)19-12(18)11(17)10(15-16-14)9-7-5-4-6-8-9/h4-8,10-11,17H,1-3H3/t10-,11+/m0/s1
InChIKeyXOJQTXJVIJZMLP-WDEREUQCSA-N
XLogP2.74
TPSA95.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.74
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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Related Compounds

butyl 3-azido-2-hydroxy-3-phenylpropanoate
CID 20606299
(3R)-2-amino-3-azido-3-phenylpropanoic acid
CID 143087453
tert-butyl (2R,3S)-3-azido-2-hydroxybutanoate
CID 10655692
tert-butyl (2S,3S)-2-azido-3-hydroxy-3-naphthalen-2-ylpropanoate
CID 100995145
tert-butyl carbamate;1-phenylpropan-1-ol
CID 21221796
tert-butyl 3-chloro-3-oxo-2-phenylpropanoate
CID 20529658
tert-butyl 3-hydroxy-2-methyl-3-phenylpropanoate
CID 571985
tert-butyl (2S,3S)-2-azido-3-[benzyl-[(1S)-1-phenylethyl]amino]butanoate
CID 11784210
tert-butyl 2-benzhydryloxypropanoate
CID 19020212
methyl (2S,3R)-2-azido-3-hydroxy-3-phenylpropanoate
CID 15138856
tert-butyl 3-methyl-2-phenylpentanoate
CID 63896641
N-[4-[(1R,2S)-2-azido-1-hydroxy-2-phenylethyl]phenyl]acetamide
CID 100913762

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-3-azido-2-hydroxy-3-phenylpropanoate?
The IUPAC name of tert-butyl (2R,3S)-3-azido-2-hydroxy-3-phenylpropanoate (CID 10539484) is tert-butyl (2R,3S)-3-azido-2-hydroxy-3-phenylpropanoate.
What is the SMILES notation for tert-butyl (2R,3S)-3-azido-2-hydroxy-3-phenylpropanoate?
The canonical SMILES for tert-butyl (2R,3S)-3-azido-2-hydroxy-3-phenylpropanoate is CC(C)(C)OC(=O)[C@H](O)[C@@H](N=[N+]=[N-])c1ccccc1.
What is the InChIKey of tert-butyl (2R,3S)-3-azido-2-hydroxy-3-phenylpropanoate?
The InChIKey is XOJQTXJVIJZMLP-WDEREUQCSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-13(2,3)19-12(18)11(17)10(15-16-14)9-7-5-4-6-8-9/h4-8,10-11,17H,1-3H3/t10-,11+/m0/s1.
What are the key properties of tert-butyl (2R,3S)-3-azido-2-hydroxy-3-phenylpropanoate?
tert-butyl (2R,3S)-3-azido-2-hydroxy-3-phenylpropanoate has a molecular weight of 263.30 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-3-azido-2-hydroxy-3-phenylpropanoate is sourced from PubChem (CID 10539484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).