methyl (2S)-2-(4-cyano-2,6-dimethylphenoxy)propanoate

C13H15NO3 — CID 103338073

IUPACmethyl (2S)-2-(4-cyano-2,6-dimethylphenoxy)propanoate
SMILESCOC(=O)[C@H](C)Oc1c(C)cc(C#N)cc1C
InChIInChI=1S/C13H15NO3/c1-8-5-11(7-14)6-9(2)12(8)17-10(3)13(15)16-4/h5-6,10H,1-4H3/t10-/m0/s1
InChIKeyURIIPLWASLCCGU-JTQLQIEISA-N
MW233.27 g/mol
LogP2.12
Rot. Bonds3

About methyl (2S)-2-(4-cyano-2,6-dimethylphenoxy)propanoate

methyl (2S)-2-(4-cyano-2,6-dimethylphenoxy)propanoate (PubChem CID 103338073) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is methyl (2S)-2-(4-cyano-2,6-dimethylphenoxy)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(4-cyano-2,6-dimethylphenoxy)propanoate
PubChem CID103338073
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Namemethyl (2S)-2-(4-cyano-2,6-dimethylphenoxy)propanoate
SMILESCOC(=O)[C@H](C)Oc1c(C)cc(C#N)cc1C
InChIInChI=1S/C13H15NO3/c1-8-5-11(7-14)6-9(2)12(8)17-10(3)13(15)16-4/h5-6,10H,1-4H3/t10-/m0/s1
InChIKeyURIIPLWASLCCGU-JTQLQIEISA-N
XLogP2.12
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-carbamoyl-2-(4-cyano-2,6-dimethylphenoxy)propanamide
CID 65471706
2-(4-cyano-2,6-dimethylphenoxy)-N,N-diethylpropanamide
CID 65471517
N-butyl-2-(4-cyano-2,6-dimethylphenoxy)propanamide
CID 65471896
methyl 2-(4-carbamothioyl-2,6-dimethylphenoxy)propanoate
CID 65472479
5-bromo-2-(1-methoxy-1-oxopropan-2-yl)oxy-3-methylbenzoic acid
CID 112620920
methyl 2-(2-amino-4-bromo-6-methylphenoxy)propanoate
CID 79842569
N-[1-(4-cyano-2,6-dimethylphenoxy)propan-2-yl]acetamide
CID 165436416
5-cyano-2-methoxy-3-methylbenzoic acid
CID 131074131
methyl 3-(4-cyano-2,6-dimethylphenoxy)propanoate
CID 65454282
methyl (2S)-2-(3,5-dimethoxyphenoxy)propanoate
CID 97170688
2-(4-cyano-2,6-dimethylphenoxy)-N-(1-methoxypropan-2-yl)acetamide
CID 65472855
2-(4-cyano-2,6-dimethylphenoxy)-N-(3-methylbutan-2-yl)acetamide
CID 65472856

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(4-cyano-2,6-dimethylphenoxy)propanoate?
The IUPAC name of methyl (2S)-2-(4-cyano-2,6-dimethylphenoxy)propanoate (CID 103338073) is methyl (2S)-2-(4-cyano-2,6-dimethylphenoxy)propanoate.
What is the SMILES notation for methyl (2S)-2-(4-cyano-2,6-dimethylphenoxy)propanoate?
The canonical SMILES for methyl (2S)-2-(4-cyano-2,6-dimethylphenoxy)propanoate is COC(=O)[C@H](C)Oc1c(C)cc(C#N)cc1C.
What is the InChIKey of methyl (2S)-2-(4-cyano-2,6-dimethylphenoxy)propanoate?
The InChIKey is URIIPLWASLCCGU-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15NO3/c1-8-5-11(7-14)6-9(2)12(8)17-10(3)13(15)16-4/h5-6,10H,1-4H3/t10-/m0/s1.
What are the key properties of methyl (2S)-2-(4-cyano-2,6-dimethylphenoxy)propanoate?
methyl (2S)-2-(4-cyano-2,6-dimethylphenoxy)propanoate has a molecular weight of 233.27 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(4-cyano-2,6-dimethylphenoxy)propanoate is sourced from PubChem (CID 103338073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).