ethyl 2-cyano-3-fluoro-2-hydroxy-3-methylpentanoate

C9H14FNO3 — CID 15648554

IUPACethyl 2-cyano-3-fluoro-2-hydroxy-3-methylpentanoate
SMILESCCOC(=O)C(O)(C#N)C(C)(F)CC
InChIInChI=1S/C9H14FNO3/c1-4-8(3,10)9(13,6-11)7(12)14-5-2/h13H,4-5H2,1-3H3
InChIKeyLJTOCJODYCNYSA-UHFFFAOYSA-N
MW203.21 g/mol
LogP0.94
Rot. Bonds4

About ethyl 2-cyano-3-fluoro-2-hydroxy-3-methylpentanoate

ethyl 2-cyano-3-fluoro-2-hydroxy-3-methylpentanoate (PubChem CID 15648554) has the molecular formula C9H14FNO3 and a molecular weight of 203.21 g/mol. Its IUPAC name is ethyl 2-cyano-3-fluoro-2-hydroxy-3-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-fluoro-2-hydroxy-3-methylpentanoate
PubChem CID15648554
Molecular FormulaC9H14FNO3
Molecular Weight203.21 g/mol
Exact Mass203.10
IUPAC Nameethyl 2-cyano-3-fluoro-2-hydroxy-3-methylpentanoate
SMILESCCOC(=O)C(O)(C#N)C(C)(F)CC
InChIInChI=1S/C9H14FNO3/c1-4-8(3,10)9(13,6-11)7(12)14-5-2/h13H,4-5H2,1-3H3
InChIKeyLJTOCJODYCNYSA-UHFFFAOYSA-N
XLogP0.94
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.21
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S,3S)-2-cyano-4,4,4-trifluoro-3-hydroxy-2-methylbutanoate
CID 101049295
ethyl (2R)-2-amino-2-fluoropropanoate
CID 57210654
ethyl (2S)-2-(cyanomethyl)-2-methylbutanoate
CID 155818706
ethyl 3,3,3-trifluoro-2,2-dihydroxypropanoate
CID 154013298
methyl 2-cyano-3-fluoro-2-hydroxy-3-methylbutanoate
CID 86097349
diethyl (2S,3R)-2-cyano-3-hydroxy-2-methylbutanedioate
CID 101049290
ethyl (2R)-2-cyano-2-fluorodecanoate
CID 125471254
ethyl 2,3-difluoro-2-methylpropanoate
CID 141351249
ethyl 2-fluoro-2-methylpentanoate
CID 157367290
ethyl (2R)-3-amino-2-fluoro-2-methylpropanoate
CID 14273517
ethyl (2S)-2-hydroxy-2-(trifluoromethylsulfonyl)propanoate
CID 141120261
diethyl 2,2,3,3-tetrahydroxybutanedioate
CID 11264895

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-fluoro-2-hydroxy-3-methylpentanoate?
The IUPAC name of ethyl 2-cyano-3-fluoro-2-hydroxy-3-methylpentanoate (CID 15648554) is ethyl 2-cyano-3-fluoro-2-hydroxy-3-methylpentanoate.
What is the SMILES notation for ethyl 2-cyano-3-fluoro-2-hydroxy-3-methylpentanoate?
The canonical SMILES for ethyl 2-cyano-3-fluoro-2-hydroxy-3-methylpentanoate is CCOC(=O)C(O)(C#N)C(C)(F)CC.
What is the InChIKey of ethyl 2-cyano-3-fluoro-2-hydroxy-3-methylpentanoate?
The InChIKey is LJTOCJODYCNYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14FNO3/c1-4-8(3,10)9(13,6-11)7(12)14-5-2/h13H,4-5H2,1-3H3.
What are the key properties of ethyl 2-cyano-3-fluoro-2-hydroxy-3-methylpentanoate?
ethyl 2-cyano-3-fluoro-2-hydroxy-3-methylpentanoate has a molecular weight of 203.21 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-fluoro-2-hydroxy-3-methylpentanoate is sourced from PubChem (CID 15648554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).