tert-butyl (3R,5R)-5-cyano-3,5-dihydroxyhexanoate

C11H19NO4 — CID 87844227

IUPACtert-butyl (3R,5R)-5-cyano-3,5-dihydroxyhexanoate
SMILESCC(C)(C)OC(=O)C[C@H](O)C[C@@](C)(O)C#N
InChIInChI=1S/C11H19NO4/c1-10(2,3)16-9(14)5-8(13)6-11(4,15)7-12/h8,13,15H,5-6H2,1-4H3/t8-,11+/m0/s1
InChIKeyJQIHGMIUNCGMRG-GZMMTYOYSA-N
MW229.28 g/mol
LogP0.74
Rot. Bonds4

About tert-butyl (3R,5R)-5-cyano-3,5-dihydroxyhexanoate

tert-butyl (3R,5R)-5-cyano-3,5-dihydroxyhexanoate (PubChem CID 87844227) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is tert-butyl (3R,5R)-5-cyano-3,5-dihydroxyhexanoate.

Molecular Properties

Compound Nametert-butyl (3R,5R)-5-cyano-3,5-dihydroxyhexanoate
PubChem CID87844227
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Nametert-butyl (3R,5R)-5-cyano-3,5-dihydroxyhexanoate
SMILESCC(C)(C)OC(=O)C[C@H](O)C[C@@](C)(O)C#N
InChIInChI=1S/C11H19NO4/c1-10(2,3)16-9(14)5-8(13)6-11(4,15)7-12/h8,13,15H,5-6H2,1-4H3/t8-,11+/m0/s1
InChIKeyJQIHGMIUNCGMRG-GZMMTYOYSA-N
XLogP0.74
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,5R)-5-cyano-3,5-dihydroxyhexanoate?
The IUPAC name of tert-butyl (3R,5R)-5-cyano-3,5-dihydroxyhexanoate (CID 87844227) is tert-butyl (3R,5R)-5-cyano-3,5-dihydroxyhexanoate.
What is the SMILES notation for tert-butyl (3R,5R)-5-cyano-3,5-dihydroxyhexanoate?
The canonical SMILES for tert-butyl (3R,5R)-5-cyano-3,5-dihydroxyhexanoate is CC(C)(C)OC(=O)C[C@H](O)C[C@@](C)(O)C#N.
What is the InChIKey of tert-butyl (3R,5R)-5-cyano-3,5-dihydroxyhexanoate?
The InChIKey is JQIHGMIUNCGMRG-GZMMTYOYSA-N. The full InChI is InChI=1S/C11H19NO4/c1-10(2,3)16-9(14)5-8(13)6-11(4,15)7-12/h8,13,15H,5-6H2,1-4H3/t8-,11+/m0/s1.
What are the key properties of tert-butyl (3R,5R)-5-cyano-3,5-dihydroxyhexanoate?
tert-butyl (3R,5R)-5-cyano-3,5-dihydroxyhexanoate has a molecular weight of 229.28 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,5R)-5-cyano-3,5-dihydroxyhexanoate is sourced from PubChem (CID 87844227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).