ethyl (2S)-3,3-dicyano-2-(3-fluoro-4-methoxyphenyl)-2-methylpropanoate

C15H15FN2O3 — CID 125466779

IUPACethyl (2S)-3,3-dicyano-2-(3-fluoro-4-methoxyphenyl)-2-methylpropanoate
SMILESCCOC(=O)[C@](C)(c1ccc(OC)c(F)c1)C(C#N)C#N
InChIInChI=1S/C15H15FN2O3/c1-4-21-14(19)15(2,11(8-17)9-18)10-5-6-13(20-3)12(16)7-10/h5-7,11H,4H2,1-3H3/t15-/m1/s1
InChIKeyALYAWTCOJYLXLU-OAHLLOKOSA-N
MW290.29 g/mol
LogP2.32
Rot. Bonds5

About ethyl (2S)-3,3-dicyano-2-(3-fluoro-4-methoxyphenyl)-2-methylpropanoate

ethyl (2S)-3,3-dicyano-2-(3-fluoro-4-methoxyphenyl)-2-methylpropanoate (PubChem CID 125466779) has the molecular formula C15H15FN2O3 and a molecular weight of 290.29 g/mol. Its IUPAC name is ethyl (2S)-3,3-dicyano-2-(3-fluoro-4-methoxyphenyl)-2-methylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-3,3-dicyano-2-(3-fluoro-4-methoxyphenyl)-2-methylpropanoate
PubChem CID125466779
Molecular FormulaC15H15FN2O3
Molecular Weight290.29 g/mol
Exact Mass290.11
IUPAC Nameethyl (2S)-3,3-dicyano-2-(3-fluoro-4-methoxyphenyl)-2-methylpropanoate
SMILESCCOC(=O)[C@](C)(c1ccc(OC)c(F)c1)C(C#N)C#N
InChIInChI=1S/C15H15FN2O3/c1-4-21-14(19)15(2,11(8-17)9-18)10-5-6-13(20-3)12(16)7-10/h5-7,11H,4H2,1-3H3/t15-/m1/s1
InChIKeyALYAWTCOJYLXLU-OAHLLOKOSA-N
XLogP2.32
TPSA83.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-amino-3-(3-fluoro-4-methoxyphenyl)butanoate
CID 79849313
2-(3-fluoro-4-methoxyphenyl)-2-methylpropanenitrile
CID 82075819
ethyl (3S)-3-cyano-3-(3,4-dimethoxyphenyl)-2,2,4-trimethylpentanoate
CID 10592769
methyl 2-(3-fluoro-4-methoxyphenyl)-2-hydroxypropanoate
CID 62214650
methyl 2-(3-fluoro-4-methoxyphenyl)-2-(propylamino)propanoate
CID 60796252
diethyl 2-(3-fluoro-4-methoxyphenyl)propanedioate
CID 62795748
2-(3-fluoro-4-methoxyphenyl)-2-(propan-2-ylamino)propanamide
CID 60788030
2-(3-fluoro-4-methoxyphenyl)-2-(2-methylpropylamino)propanamide
CID 54889835
2-(3-fluoro-4-methoxyphenyl)-3-oxopentanenitrile
CID 82114447
2-(3-fluoro-4-methoxybenzoyl)butanenitrile
CID 62919553
ethyl 2-(4-cyano-3-methoxyphenyl)-2-methylbutanoate
CID 141362183
ethyl 2-(3,4-difluorophenyl)-2-hydroxypropanoate
CID 62215035

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3,3-dicyano-2-(3-fluoro-4-methoxyphenyl)-2-methylpropanoate?
The IUPAC name of ethyl (2S)-3,3-dicyano-2-(3-fluoro-4-methoxyphenyl)-2-methylpropanoate (CID 125466779) is ethyl (2S)-3,3-dicyano-2-(3-fluoro-4-methoxyphenyl)-2-methylpropanoate.
What is the SMILES notation for ethyl (2S)-3,3-dicyano-2-(3-fluoro-4-methoxyphenyl)-2-methylpropanoate?
The canonical SMILES for ethyl (2S)-3,3-dicyano-2-(3-fluoro-4-methoxyphenyl)-2-methylpropanoate is CCOC(=O)[C@](C)(c1ccc(OC)c(F)c1)C(C#N)C#N.
What is the InChIKey of ethyl (2S)-3,3-dicyano-2-(3-fluoro-4-methoxyphenyl)-2-methylpropanoate?
The InChIKey is ALYAWTCOJYLXLU-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H15FN2O3/c1-4-21-14(19)15(2,11(8-17)9-18)10-5-6-13(20-3)12(16)7-10/h5-7,11H,4H2,1-3H3/t15-/m1/s1.
What are the key properties of ethyl (2S)-3,3-dicyano-2-(3-fluoro-4-methoxyphenyl)-2-methylpropanoate?
ethyl (2S)-3,3-dicyano-2-(3-fluoro-4-methoxyphenyl)-2-methylpropanoate has a molecular weight of 290.29 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3,3-dicyano-2-(3-fluoro-4-methoxyphenyl)-2-methylpropanoate is sourced from PubChem (CID 125466779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).