ethyl (E)-4-azido-5-hydroxy-5-phenylpent-2-enoate

C13H15N3O3 — CID 15205683

IUPACethyl (E)-4-azido-5-hydroxy-5-phenylpent-2-enoate
SMILESCCOC(=O)/C=C/C(N=[N+]=[N-])C(O)c1ccccc1
InChIInChI=1S/C13H15N3O3/c1-2-19-12(17)9-8-11(15-16-14)13(18)10-6-4-3-5-7-10/h3-9,11,13,18H,2H2,1H3/b9-8+
InChIKeyCUSYWFVXPVHJLJ-CMDGGOBGSA-N
MW261.28 g/mol
LogP2.52
Rot. Bonds6

About ethyl (E)-4-azido-5-hydroxy-5-phenylpent-2-enoate

ethyl (E)-4-azido-5-hydroxy-5-phenylpent-2-enoate (PubChem CID 15205683) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is ethyl (E)-4-azido-5-hydroxy-5-phenylpent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-azido-5-hydroxy-5-phenylpent-2-enoate
PubChem CID15205683
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Nameethyl (E)-4-azido-5-hydroxy-5-phenylpent-2-enoate
SMILESCCOC(=O)/C=C/C(N=[N+]=[N-])C(O)c1ccccc1
InChIInChI=1S/C13H15N3O3/c1-2-19-12(17)9-8-11(15-16-14)13(18)10-6-4-3-5-7-10/h3-9,11,13,18H,2H2,1H3/b9-8+
InChIKeyCUSYWFVXPVHJLJ-CMDGGOBGSA-N
XLogP2.52
TPSA95.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.52
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[(E)-3-ethoxy-3-oxoprop-1-enyl]-triphenylphosphanium
CID 59950522
methyl (2S,3R)-2-azido-3-hydroxy-3-phenylpropanoate
CID 15138856
ethyl (2R,3S)-2-amino-3-hydroxy-3-phenylpropanoate
CID 759476
ethyl (E)-6-bromo-4-phenylhex-2-enoate
CID 102293722
ethyl (2S,3S)-2-amino-3-hydroxy-3-phenylpropanoate;hydrochloride
CID 166438818
[(2S,3S)-1-ethoxy-3-hydroxy-1-oxo-3-phenylpropan-2-yl]azanium
CID 7321538
ethyl 2-amino-3-hydroxy-3-phenylpropanoate;hydrochloride
CID 12748096
ethyl (E,4S,5R)-4-azido-5-[(4-methylphenyl)sulfonylamino]oct-2-enoate
CID 102342022
ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10013279
ethyl (E)-5-ethenoxy-4-phenylpent-2-enoate
CID 102022005
ethyl 2-hydroxy-2-phenylacetate
CID 90673198
ethyl (E,5S)-5-amino-5-phenylpent-2-enoate
CID 134945701

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-azido-5-hydroxy-5-phenylpent-2-enoate?
The IUPAC name of ethyl (E)-4-azido-5-hydroxy-5-phenylpent-2-enoate (CID 15205683) is ethyl (E)-4-azido-5-hydroxy-5-phenylpent-2-enoate.
What is the SMILES notation for ethyl (E)-4-azido-5-hydroxy-5-phenylpent-2-enoate?
The canonical SMILES for ethyl (E)-4-azido-5-hydroxy-5-phenylpent-2-enoate is CCOC(=O)/C=C/C(N=[N+]=[N-])C(O)c1ccccc1.
What is the InChIKey of ethyl (E)-4-azido-5-hydroxy-5-phenylpent-2-enoate?
The InChIKey is CUSYWFVXPVHJLJ-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-2-19-12(17)9-8-11(15-16-14)13(18)10-6-4-3-5-7-10/h3-9,11,13,18H,2H2,1H3/b9-8+.
What are the key properties of ethyl (E)-4-azido-5-hydroxy-5-phenylpent-2-enoate?
ethyl (E)-4-azido-5-hydroxy-5-phenylpent-2-enoate has a molecular weight of 261.28 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-azido-5-hydroxy-5-phenylpent-2-enoate is sourced from PubChem (CID 15205683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).