ethyl (3S)-4-azido-3-hydroxybutanoate

C6H11N3O3 — CID 10888398

IUPACethyl (3S)-4-azido-3-hydroxybutanoate
SMILESCCOC(=O)C[C@H](O)CN=[N+]=[N-]
InChIInChI=1S/C6H11N3O3/c1-2-12-6(11)3-5(10)4-8-9-7/h5,10H,2-4H2,1H3/t5-/m0/s1
InChIKeyMTAYETVPZNVYFE-YFKPBYRVSA-N
MW173.17 g/mol
LogP0.61
Rot. Bonds5

About ethyl (3S)-4-azido-3-hydroxybutanoate

ethyl (3S)-4-azido-3-hydroxybutanoate (PubChem CID 10888398) has the molecular formula C6H11N3O3 and a molecular weight of 173.17 g/mol. Its IUPAC name is ethyl (3S)-4-azido-3-hydroxybutanoate.

Molecular Properties

Compound Nameethyl (3S)-4-azido-3-hydroxybutanoate
PubChem CID10888398
Molecular FormulaC6H11N3O3
Molecular Weight173.17 g/mol
Exact Mass173.08
IUPAC Nameethyl (3S)-4-azido-3-hydroxybutanoate
SMILESCCOC(=O)C[C@H](O)CN=[N+]=[N-]
InChIInChI=1S/C6H11N3O3/c1-2-12-6(11)3-5(10)4-8-9-7/h5,10H,2-4H2,1H3/t5-/m0/s1
InChIKeyMTAYETVPZNVYFE-YFKPBYRVSA-N
XLogP0.61
TPSA95.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 50.61
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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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-4-azido-3-hydroxybutanoate?
The IUPAC name of ethyl (3S)-4-azido-3-hydroxybutanoate (CID 10888398) is ethyl (3S)-4-azido-3-hydroxybutanoate.
What is the SMILES notation for ethyl (3S)-4-azido-3-hydroxybutanoate?
The canonical SMILES for ethyl (3S)-4-azido-3-hydroxybutanoate is CCOC(=O)C[C@H](O)CN=[N+]=[N-].
What is the InChIKey of ethyl (3S)-4-azido-3-hydroxybutanoate?
The InChIKey is MTAYETVPZNVYFE-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H11N3O3/c1-2-12-6(11)3-5(10)4-8-9-7/h5,10H,2-4H2,1H3/t5-/m0/s1.
What are the key properties of ethyl (3S)-4-azido-3-hydroxybutanoate?
ethyl (3S)-4-azido-3-hydroxybutanoate has a molecular weight of 173.17 g/mol, XLogP of 0.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-4-azido-3-hydroxybutanoate is sourced from PubChem (CID 10888398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).