methyl 4-[(1S,2S)-2-azido-1-hydroxy-3-oxobutyl]benzoate

C12H13N3O4 — CID 102234724

IUPACmethyl 4-[(1S,2S)-2-azido-1-hydroxy-3-oxobutyl]benzoate
SMILESCOC(=O)c1ccc([C@H](O)[C@H](N=[N+]=[N-])C(C)=O)cc1
InChIInChI=1S/C12H13N3O4/c1-7(16)10(14-15-13)11(17)8-3-5-9(6-4-8)12(18)19-2/h3-6,10-11,17H,1-2H3/t10-,11+/m1/s1
InChIKeyQWEKSMLKKWGOGA-MNOVXSKESA-N
MW263.25 g/mol
LogP1.77
Rot. Bonds5

About methyl 4-[(1S,2S)-2-azido-1-hydroxy-3-oxobutyl]benzoate

methyl 4-[(1S,2S)-2-azido-1-hydroxy-3-oxobutyl]benzoate (PubChem CID 102234724) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is methyl 4-[(1S,2S)-2-azido-1-hydroxy-3-oxobutyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S,2S)-2-azido-1-hydroxy-3-oxobutyl]benzoate
PubChem CID102234724
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Namemethyl 4-[(1S,2S)-2-azido-1-hydroxy-3-oxobutyl]benzoate
SMILESCOC(=O)c1ccc([C@H](O)[C@H](N=[N+]=[N-])C(C)=O)cc1
InChIInChI=1S/C12H13N3O4/c1-7(16)10(14-15-13)11(17)8-3-5-9(6-4-8)12(18)19-2/h3-6,10-11,17H,1-2H3/t10-,11+/m1/s1
InChIKeyQWEKSMLKKWGOGA-MNOVXSKESA-N
XLogP1.77
TPSA112.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.77
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 methyl 4-[(1S,2S)-2-azido-1-hydroxy-3-oxobutyl]benzoate?
The IUPAC name of methyl 4-[(1S,2S)-2-azido-1-hydroxy-3-oxobutyl]benzoate (CID 102234724) is methyl 4-[(1S,2S)-2-azido-1-hydroxy-3-oxobutyl]benzoate.
What is the SMILES notation for methyl 4-[(1S,2S)-2-azido-1-hydroxy-3-oxobutyl]benzoate?
The canonical SMILES for methyl 4-[(1S,2S)-2-azido-1-hydroxy-3-oxobutyl]benzoate is COC(=O)c1ccc([C@H](O)[C@H](N=[N+]=[N-])C(C)=O)cc1.
What is the InChIKey of methyl 4-[(1S,2S)-2-azido-1-hydroxy-3-oxobutyl]benzoate?
The InChIKey is QWEKSMLKKWGOGA-MNOVXSKESA-N. The full InChI is InChI=1S/C12H13N3O4/c1-7(16)10(14-15-13)11(17)8-3-5-9(6-4-8)12(18)19-2/h3-6,10-11,17H,1-2H3/t10-,11+/m1/s1.
What are the key properties of methyl 4-[(1S,2S)-2-azido-1-hydroxy-3-oxobutyl]benzoate?
methyl 4-[(1S,2S)-2-azido-1-hydroxy-3-oxobutyl]benzoate has a molecular weight of 263.25 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S,2S)-2-azido-1-hydroxy-3-oxobutyl]benzoate is sourced from PubChem (CID 102234724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).