tert-butyl (5R)-6-cyano-3,5-dihydroxyhexanoate

C11H19NO4 — CID 140800890

IUPACtert-butyl (5R)-6-cyano-3,5-dihydroxyhexanoate
SMILESCC(C)(C)OC(=O)CC(O)C[C@H](O)CC#N
InChIInChI=1S/C11H19NO4/c1-11(2,3)16-10(15)7-9(14)6-8(13)4-5-12/h8-9,13-14H,4,6-7H2,1-3H3/t8-,9?/m1/s1
InChIKeyNQTYMGFSEOSJKM-VEDVMXKPSA-N
MW229.28 g/mol
LogP0.74
Rot. Bonds5

About tert-butyl (5R)-6-cyano-3,5-dihydroxyhexanoate

tert-butyl (5R)-6-cyano-3,5-dihydroxyhexanoate (PubChem CID 140800890) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is tert-butyl (5R)-6-cyano-3,5-dihydroxyhexanoate.

Molecular Properties

Compound Nametert-butyl (5R)-6-cyano-3,5-dihydroxyhexanoate
PubChem CID140800890
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Nametert-butyl (5R)-6-cyano-3,5-dihydroxyhexanoate
SMILESCC(C)(C)OC(=O)CC(O)C[C@H](O)CC#N
InChIInChI=1S/C11H19NO4/c1-11(2,3)16-10(15)7-9(14)6-8(13)4-5-12/h8-9,13-14H,4,6-7H2,1-3H3/t8-,9?/m1/s1
InChIKeyNQTYMGFSEOSJKM-VEDVMXKPSA-N
XLogP0.74
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
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

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Related Compounds

tert-butyl 6-amino-3,5-dihydroxyhexanoate
CID 87112903
propyl 6-cyano-3,5-dihydroxyhexanoate
CID 87986742
tert-butyl (3R,5R)-5-cyano-3,5-dihydroxyhexanoate
CID 87844227
ethyl (3R)-4-cyano-3-hydroxybutanoate
CID 2733879
6-O-tert-butyl 1-O-propan-2-yl 2,4-dihydroxyhexanedioate
CID 85068569
tert-butyl (3R,5R)-3,5-dihydroxyhexanoate;tert-butyl 5-hydroxy-3-oxohexanoate
CID 157326986
tert-butyl (3S)-3-hydroxy-6-oxohexanoate
CID 166706842
[(2S,4R)-2,4-dihydroxy-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl] benzoate
CID 11484150
tert-butyl N-[(2S)-1-cyanopropan-2-yl]-N-methylcarbamate
CID 52908331
tert-butyl 3-hydroxy-6-methoxyhexanoate
CID 23355644
tert-butyl (3R)-3-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 124559969
tert-butyl (3S)-3-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 86688754

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-6-cyano-3,5-dihydroxyhexanoate?
The IUPAC name of tert-butyl (5R)-6-cyano-3,5-dihydroxyhexanoate (CID 140800890) is tert-butyl (5R)-6-cyano-3,5-dihydroxyhexanoate.
What is the SMILES notation for tert-butyl (5R)-6-cyano-3,5-dihydroxyhexanoate?
The canonical SMILES for tert-butyl (5R)-6-cyano-3,5-dihydroxyhexanoate is CC(C)(C)OC(=O)CC(O)C[C@H](O)CC#N.
What is the InChIKey of tert-butyl (5R)-6-cyano-3,5-dihydroxyhexanoate?
The InChIKey is NQTYMGFSEOSJKM-VEDVMXKPSA-N. The full InChI is InChI=1S/C11H19NO4/c1-11(2,3)16-10(15)7-9(14)6-8(13)4-5-12/h8-9,13-14H,4,6-7H2,1-3H3/t8-,9?/m1/s1.
What are the key properties of tert-butyl (5R)-6-cyano-3,5-dihydroxyhexanoate?
tert-butyl (5R)-6-cyano-3,5-dihydroxyhexanoate has a molecular weight of 229.28 g/mol, XLogP of 0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R)-6-cyano-3,5-dihydroxyhexanoate is sourced from PubChem (CID 140800890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).