ethyl (2R,3S)-3-azido-2-hydroxy-5-methylhexanoate

C9H17N3O3 — CID 10889285

IUPACethyl (2R,3S)-3-azido-2-hydroxy-5-methylhexanoate
SMILESCCOC(=O)[C@H](O)[C@H](CC(C)C)N=[N+]=[N-]
InChIInChI=1S/C9H17N3O3/c1-4-15-9(14)8(13)7(11-12-10)5-6(2)3/h6-8,13H,4-5H2,1-3H3/t7-,8+/m0/s1
InChIKeyVAKNYVQSDGJVFG-JGVFFNPUSA-N
MW215.25 g/mol
LogP1.64
Rot. Bonds6

About ethyl (2R,3S)-3-azido-2-hydroxy-5-methylhexanoate

ethyl (2R,3S)-3-azido-2-hydroxy-5-methylhexanoate (PubChem CID 10889285) has the molecular formula C9H17N3O3 and a molecular weight of 215.25 g/mol. Its IUPAC name is ethyl (2R,3S)-3-azido-2-hydroxy-5-methylhexanoate.

Molecular Properties

Compound Nameethyl (2R,3S)-3-azido-2-hydroxy-5-methylhexanoate
PubChem CID10889285
Molecular FormulaC9H17N3O3
Molecular Weight215.25 g/mol
Exact Mass215.13
IUPAC Nameethyl (2R,3S)-3-azido-2-hydroxy-5-methylhexanoate
SMILESCCOC(=O)[C@H](O)[C@H](CC(C)C)N=[N+]=[N-]
InChIInChI=1S/C9H17N3O3/c1-4-15-9(14)8(13)7(11-12-10)5-6(2)3/h6-8,13H,4-5H2,1-3H3/t7-,8+/m0/s1
InChIKeyVAKNYVQSDGJVFG-JGVFFNPUSA-N
XLogP1.64
TPSA95.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.64
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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Related Compounds

ethyl (2R,3R)-3-azido-2-hydroxybutanoate
CID 10866810
ethyl (2S)-2-azidopropanoate
CID 15266179
ethyl (2S)-2-amino-4-methylpentanoate;hydrochloride
CID 11658447
diethyl (2S,3R)-2-hydroxy-3-methylbutanedioate
CID 2192560
diethyl (2R,3R)-2,3-bis(2-methylpropyl)butanedioate
CID 100932305
diethyl (2S,3S)-2-hydroxy-3-methylbutanedioate
CID 2192559
ethyl 3-azido-2-hydroxypropanoate
CID 10888191
ethyl (2R)-4-methyl-2-propan-2-yloxypentanoate
CID 89114303
[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]azanium
CID 6994014
ethyl (2S,3S)-2-hydroxy-3-methyl-4-oxopentanoate
CID 124636599
ethyl (2S,3S)-4-amino-3-chloro-2-hydroxy-4-oxobutanoate
CID 101037342
ethyl (2S)-2-(aminomethyl)-4-methylpentanoate
CID 94397761

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-3-azido-2-hydroxy-5-methylhexanoate?
The IUPAC name of ethyl (2R,3S)-3-azido-2-hydroxy-5-methylhexanoate (CID 10889285) is ethyl (2R,3S)-3-azido-2-hydroxy-5-methylhexanoate.
What is the SMILES notation for ethyl (2R,3S)-3-azido-2-hydroxy-5-methylhexanoate?
The canonical SMILES for ethyl (2R,3S)-3-azido-2-hydroxy-5-methylhexanoate is CCOC(=O)[C@H](O)[C@H](CC(C)C)N=[N+]=[N-].
What is the InChIKey of ethyl (2R,3S)-3-azido-2-hydroxy-5-methylhexanoate?
The InChIKey is VAKNYVQSDGJVFG-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H17N3O3/c1-4-15-9(14)8(13)7(11-12-10)5-6(2)3/h6-8,13H,4-5H2,1-3H3/t7-,8+/m0/s1.
What are the key properties of ethyl (2R,3S)-3-azido-2-hydroxy-5-methylhexanoate?
ethyl (2R,3S)-3-azido-2-hydroxy-5-methylhexanoate has a molecular weight of 215.25 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-3-azido-2-hydroxy-5-methylhexanoate is sourced from PubChem (CID 10889285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).