ethyl (2S)-4-cyano-2-phenylbutanoate

C13H15NO2 — CID 95479648

IUPACethyl (2S)-4-cyano-2-phenylbutanoate
SMILESCCOC(=O)[C@@H](CCC#N)c1ccccc1
InChIInChI=1S/C13H15NO2/c1-2-16-13(15)12(9-6-10-14)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9H2,1H3/t12-/m0/s1
InChIKeyIDEPGWOIIRSBKK-LBPRGKRZSA-N
MW217.27 g/mol
LogP2.64
Rot. Bonds5

About ethyl (2S)-4-cyano-2-phenylbutanoate

ethyl (2S)-4-cyano-2-phenylbutanoate (PubChem CID 95479648) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is ethyl (2S)-4-cyano-2-phenylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-4-cyano-2-phenylbutanoate
PubChem CID95479648
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Nameethyl (2S)-4-cyano-2-phenylbutanoate
SMILESCCOC(=O)[C@@H](CCC#N)c1ccccc1
InChIInChI=1S/C13H15NO2/c1-2-16-13(15)12(9-6-10-14)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9H2,1H3/t12-/m0/s1
InChIKeyIDEPGWOIIRSBKK-LBPRGKRZSA-N
XLogP2.64
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 5-oxo-2-phenylhexanoate
CID 15445591
ethyl (2S)-3-amino-2-phenylpropanoate
CID 848661
ethyl 2-phenylbutanoate;sulfane
CID 174662373
(3R)-4-ethoxy-4-oxo-3-phenylbutanoic acid
CID 2276730
ethyl 6-iodo-2-phenylheptanoate
CID 14968956
ethyl (2R)-2-amino-2-phenylacetate
CID 6922658
diethyl 2-[(1R)-2-cyano-1-phenylethyl]propanedioate
CID 129363153
2-[(4-ethoxy-4-oxo-3-phenylbutyl)amino]propanoic acid
CID 19986319
ethyl 2-(benzylideneamino)-4-cyanobutanoate
CID 11207281
ethyl 2-amino-2-phenylacetate chloride
CID 3083657
sulfanyl 2-phenylpentanoate
CID 174681002
ethyl 2-benzhydryloxy-2-cyanoacetate
CID 24975162

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4-cyano-2-phenylbutanoate?
The IUPAC name of ethyl (2S)-4-cyano-2-phenylbutanoate (CID 95479648) is ethyl (2S)-4-cyano-2-phenylbutanoate.
What is the SMILES notation for ethyl (2S)-4-cyano-2-phenylbutanoate?
The canonical SMILES for ethyl (2S)-4-cyano-2-phenylbutanoate is CCOC(=O)[C@@H](CCC#N)c1ccccc1.
What is the InChIKey of ethyl (2S)-4-cyano-2-phenylbutanoate?
The InChIKey is IDEPGWOIIRSBKK-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H15NO2/c1-2-16-13(15)12(9-6-10-14)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9H2,1H3/t12-/m0/s1.
What are the key properties of ethyl (2S)-4-cyano-2-phenylbutanoate?
ethyl (2S)-4-cyano-2-phenylbutanoate has a molecular weight of 217.27 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-4-cyano-2-phenylbutanoate is sourced from PubChem (CID 95479648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).