ethyl (3S)-3-cyano-4-formyloxybutanoate

C8H11NO4 — CID 87918630

IUPACethyl (3S)-3-cyano-4-formyloxybutanoate
SMILESCCOC(=O)C[C@@H](C#N)COC=O
InChIInChI=1S/C8H11NO4/c1-2-13-8(11)3-7(4-9)5-12-6-10/h6-7H,2-3,5H2,1H3/t7-/m0/s1
InChIKeyOGJXPNQXYIZKJZ-ZETCQYMHSA-N
MW185.18 g/mol
LogP0.25
Rot. Bonds6

About ethyl (3S)-3-cyano-4-formyloxybutanoate

ethyl (3S)-3-cyano-4-formyloxybutanoate (PubChem CID 87918630) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is ethyl (3S)-3-cyano-4-formyloxybutanoate.

Molecular Properties

Compound Nameethyl (3S)-3-cyano-4-formyloxybutanoate
PubChem CID87918630
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Nameethyl (3S)-3-cyano-4-formyloxybutanoate
SMILESCCOC(=O)C[C@@H](C#N)COC=O
InChIInChI=1S/C8H11NO4/c1-2-13-8(11)3-7(4-9)5-12-6-10/h6-7H,2-3,5H2,1H3/t7-/m0/s1
InChIKeyOGJXPNQXYIZKJZ-ZETCQYMHSA-N
XLogP0.25
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3R)-3-cyanohexanoate
CID 129391759
diethyl 4-cyanoheptanedioate
CID 14911872
sodium;carbon dioxide;(3S)-3-cyano-5-methylhexanoic acid;bis(ethyl (3S)-3-cyano-5-methylhexanoate);chloride
CID 157198841
ethyl 3-[cyano(dimethoxy)methyl]pentanoate
CID 10998776
ethyl (5R)-3-cyano-5-methyloctanoate;(2S,4R)-2-ethyl-4-methylheptanenitrile;(2R,4R)-2-ethyl-4-methylheptanenitrile
CID 160566138
ethyl 3-cyano-4-oxopentanoate
CID 166446729
diethyl 2-(dicyanomethyl)butanedioate
CID 11195758
dimethyl 3-cyanopentanedioate
CID 14911868
1-cyano-3-ethoxy-3-oxopropane-1-sulfonic acid
CID 53248160
1-O-ethyl 4-O-formyl butanedioate
CID 91193992
ethyl 2-cyano-5-oxopentanoate
CID 15888400
ethyl (3R)-4-cyano-3-hydroxybutanoate
CID 2733879

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-cyano-4-formyloxybutanoate?
The IUPAC name of ethyl (3S)-3-cyano-4-formyloxybutanoate (CID 87918630) is ethyl (3S)-3-cyano-4-formyloxybutanoate.
What is the SMILES notation for ethyl (3S)-3-cyano-4-formyloxybutanoate?
The canonical SMILES for ethyl (3S)-3-cyano-4-formyloxybutanoate is CCOC(=O)C[C@@H](C#N)COC=O.
What is the InChIKey of ethyl (3S)-3-cyano-4-formyloxybutanoate?
The InChIKey is OGJXPNQXYIZKJZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H11NO4/c1-2-13-8(11)3-7(4-9)5-12-6-10/h6-7H,2-3,5H2,1H3/t7-/m0/s1.
What are the key properties of ethyl (3S)-3-cyano-4-formyloxybutanoate?
ethyl (3S)-3-cyano-4-formyloxybutanoate has a molecular weight of 185.18 g/mol, XLogP of 0.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-cyano-4-formyloxybutanoate is sourced from PubChem (CID 87918630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).