3-azido-3-hydroxy-4-methoxy-4-oxobutanoic acid

C5H7N3O5 — CID 54282666

IUPAC3-azido-3-hydroxy-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C(O)(CC(=O)O)N=[N+]=[N-]
InChIInChI=1S/C5H7N3O5/c1-13-4(11)5(12,7-8-6)2-3(9)10/h12H,2H2,1H3,(H,9,10)
InChIKeyRRWQVXFWAQDDLJ-UHFFFAOYSA-N
MW189.13 g/mol
LogP-0.37
Rot. Bonds4

About 3-azido-3-hydroxy-4-methoxy-4-oxobutanoic acid

3-azido-3-hydroxy-4-methoxy-4-oxobutanoic acid (PubChem CID 54282666) has the molecular formula C5H7N3O5 and a molecular weight of 189.13 g/mol. Its IUPAC name is 3-azido-3-hydroxy-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name3-azido-3-hydroxy-4-methoxy-4-oxobutanoic acid
PubChem CID54282666
Molecular FormulaC5H7N3O5
Molecular Weight189.13 g/mol
Exact Mass189.04
IUPAC Name3-azido-3-hydroxy-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C(O)(CC(=O)O)N=[N+]=[N-]
InChIInChI=1S/C5H7N3O5/c1-13-4(11)5(12,7-8-6)2-3(9)10/h12H,2H2,1H3,(H,9,10)
InChIKeyRRWQVXFWAQDDLJ-UHFFFAOYSA-N
XLogP-0.37
TPSA132.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.13
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
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 3-azido-3-hydroxy-4-methoxy-4-oxobutanoic acid?
The IUPAC name of 3-azido-3-hydroxy-4-methoxy-4-oxobutanoic acid (CID 54282666) is 3-azido-3-hydroxy-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for 3-azido-3-hydroxy-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for 3-azido-3-hydroxy-4-methoxy-4-oxobutanoic acid is COC(=O)C(O)(CC(=O)O)N=[N+]=[N-].
What is the InChIKey of 3-azido-3-hydroxy-4-methoxy-4-oxobutanoic acid?
The InChIKey is RRWQVXFWAQDDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O5/c1-13-4(11)5(12,7-8-6)2-3(9)10/h12H,2H2,1H3,(H,9,10).
What are the key properties of 3-azido-3-hydroxy-4-methoxy-4-oxobutanoic acid?
3-azido-3-hydroxy-4-methoxy-4-oxobutanoic acid has a molecular weight of 189.13 g/mol, XLogP of -0.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-3-hydroxy-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 54282666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).