ethyl (3R)-4-cyano-3-hydroxybutanoate

C7H11NO3 — CID 2733879

IUPACethyl (3R)-4-cyano-3-hydroxybutanoate
SMILESCCOC(=O)C[C@H](O)CC#N
InChIInChI=1S/C7H11NO3/c1-2-11-7(10)5-6(9)3-4-8/h6,9H,2-3,5H2,1H3/t6-/m1/s1
InChIKeyLOQFROBMBSKWQY-ZCFIWIBFSA-N
MW157.17 g/mol
LogP0.21
Rot. Bonds4

About ethyl (3R)-4-cyano-3-hydroxybutanoate

ethyl (3R)-4-cyano-3-hydroxybutanoate (PubChem CID 2733879) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is ethyl (3R)-4-cyano-3-hydroxybutanoate.

Molecular Properties

Compound Nameethyl (3R)-4-cyano-3-hydroxybutanoate
PubChem CID2733879
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Nameethyl (3R)-4-cyano-3-hydroxybutanoate
SMILESCCOC(=O)C[C@H](O)CC#N
InChIInChI=1S/C7H11NO3/c1-2-11-7(10)5-6(9)3-4-8/h6,9H,2-3,5H2,1H3/t6-/m1/s1
InChIKeyLOQFROBMBSKWQY-ZCFIWIBFSA-N
XLogP0.21
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R)-4-cyano-3-methoxybutanoate
CID 90295827
propyl 6-cyano-3,5-dihydroxyhexanoate
CID 87986742
ethyl 3-[1-cyanopropan-2-yl(methyl)amino]butanoate
CID 63223074
ethyl 2-(azanylidyne(113C)methyl)acetate
CID 71316554
[(2R)-4-ethoxy-2-hydroxy-4-oxobutyl]-trimethylazanium
CID 26730
1-O,1-O-bis(cyanomethyl) 2-O-ethyl ethane-1,1,2-tricarboxylate
CID 130219828
(4-ethoxy-2-hydroxy-4-oxobutyl)-trimethylazanium chloride
CID 13455329
tert-butyl (5R)-6-cyano-3,5-dihydroxyhexanoate
CID 140800890
ethyl 3-[[(2S)-1-cyanopropan-2-yl]-hydroxyamino]propanoate
CID 142309986
potassium;4-cyano-3-hydroxybutanoic acid;hydride
CID 173046665
ethyl 2-(cyanomethyl)-3-methylbutanoate
CID 134955615
ethyl (3S)-3-hydroxy-5,5-dimethoxypentanoate
CID 24795324

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-4-cyano-3-hydroxybutanoate?
The IUPAC name of ethyl (3R)-4-cyano-3-hydroxybutanoate (CID 2733879) is ethyl (3R)-4-cyano-3-hydroxybutanoate.
What is the SMILES notation for ethyl (3R)-4-cyano-3-hydroxybutanoate?
The canonical SMILES for ethyl (3R)-4-cyano-3-hydroxybutanoate is CCOC(=O)C[C@H](O)CC#N.
What is the InChIKey of ethyl (3R)-4-cyano-3-hydroxybutanoate?
The InChIKey is LOQFROBMBSKWQY-ZCFIWIBFSA-N. The full InChI is InChI=1S/C7H11NO3/c1-2-11-7(10)5-6(9)3-4-8/h6,9H,2-3,5H2,1H3/t6-/m1/s1.
What are the key properties of ethyl (3R)-4-cyano-3-hydroxybutanoate?
ethyl (3R)-4-cyano-3-hydroxybutanoate has a molecular weight of 157.17 g/mol, XLogP of 0.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-4-cyano-3-hydroxybutanoate is sourced from PubChem (CID 2733879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).