methyl (E,4R,5R)-4-azido-5-hydroxyhex-2-enoate

C7H11N3O3 — CID 102059201

IUPACmethyl (E,4R,5R)-4-azido-5-hydroxyhex-2-enoate
SMILESCOC(=O)/C=C/[C@@H](N=[N+]=[N-])[C@@H](C)O
InChIInChI=1S/C7H11N3O3/c1-5(11)6(9-10-8)3-4-7(12)13-2/h3-6,11H,1-2H3/b4-3+/t5-,6-/m1/s1
InChIKeyZARXIHQYGFCSQL-BYVKAKODSA-N
MW185.18 g/mol
LogP0.78
Rot. Bonds4

About methyl (E,4R,5R)-4-azido-5-hydroxyhex-2-enoate

methyl (E,4R,5R)-4-azido-5-hydroxyhex-2-enoate (PubChem CID 102059201) has the molecular formula C7H11N3O3 and a molecular weight of 185.18 g/mol. Its IUPAC name is methyl (E,4R,5R)-4-azido-5-hydroxyhex-2-enoate.

Molecular Properties

Compound Namemethyl (E,4R,5R)-4-azido-5-hydroxyhex-2-enoate
PubChem CID102059201
Molecular FormulaC7H11N3O3
Molecular Weight185.18 g/mol
Exact Mass185.08
IUPAC Namemethyl (E,4R,5R)-4-azido-5-hydroxyhex-2-enoate
SMILESCOC(=O)/C=C/[C@@H](N=[N+]=[N-])[C@@H](C)O
InChIInChI=1S/C7H11N3O3/c1-5(11)6(9-10-8)3-4-7(12)13-2/h3-6,11H,1-2H3/b4-3+/t5-,6-/m1/s1
InChIKeyZARXIHQYGFCSQL-BYVKAKODSA-N
XLogP0.78
TPSA95.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 50.78
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

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CID 11084337
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CID 54128087
ethyl (E)-4-azido-5-hydroxy-5-phenylpent-2-enoate
CID 15205683
methyl (E)-4-hydroxyhept-2-enoate
CID 14434764
methyl (E)-4-diethoxyphosphorylpent-2-enoate
CID 24864443
methyl (2E,4E,6E,8E,10E)-13-hydroxy-12-methyltetradeca-2,4,6,8,10-pentaenoate
CID 5458230
methyl 4-amino-5-methylhept-2-enoate
CID 123237204
methyl (E)-4-hydroxyoct-2-enoate
CID 12872059
dimethyl (2R,3R)-2-azido-3-hydroxybutanedioate
CID 14249484
methyl (2E)-4,5,6-trimethylhepta-2,5-dienoate
CID 177392649
methyl (E,4S)-4-hydroxynon-2-enoate
CID 169408597

Frequently Asked Questions

What is the IUPAC name of methyl (E,4R,5R)-4-azido-5-hydroxyhex-2-enoate?
The IUPAC name of methyl (E,4R,5R)-4-azido-5-hydroxyhex-2-enoate (CID 102059201) is methyl (E,4R,5R)-4-azido-5-hydroxyhex-2-enoate.
What is the SMILES notation for methyl (E,4R,5R)-4-azido-5-hydroxyhex-2-enoate?
The canonical SMILES for methyl (E,4R,5R)-4-azido-5-hydroxyhex-2-enoate is COC(=O)/C=C/[C@@H](N=[N+]=[N-])[C@@H](C)O.
What is the InChIKey of methyl (E,4R,5R)-4-azido-5-hydroxyhex-2-enoate?
The InChIKey is ZARXIHQYGFCSQL-BYVKAKODSA-N. The full InChI is InChI=1S/C7H11N3O3/c1-5(11)6(9-10-8)3-4-7(12)13-2/h3-6,11H,1-2H3/b4-3+/t5-,6-/m1/s1.
What are the key properties of methyl (E,4R,5R)-4-azido-5-hydroxyhex-2-enoate?
methyl (E,4R,5R)-4-azido-5-hydroxyhex-2-enoate has a molecular weight of 185.18 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4R,5R)-4-azido-5-hydroxyhex-2-enoate is sourced from PubChem (CID 102059201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).