methyl (2S)-2-[4-(cyanomethyl)phenoxy]propanoate

C12H13NO3 — CID 103337710

IUPACmethyl (2S)-2-[4-(cyanomethyl)phenoxy]propanoate
SMILESCOC(=O)[C@H](C)Oc1ccc(CC#N)cc1
InChIInChI=1S/C12H13NO3/c1-9(12(14)15-2)16-11-5-3-10(4-6-11)7-8-13/h3-6,9H,7H2,1-2H3/t9-/m0/s1
InChIKeyGYKADYSYBOAIQE-VIFPVBQESA-N
MW219.24 g/mol
LogP1.69
Rot. Bonds4

About methyl (2S)-2-[4-(cyanomethyl)phenoxy]propanoate

methyl (2S)-2-[4-(cyanomethyl)phenoxy]propanoate (PubChem CID 103337710) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is methyl (2S)-2-[4-(cyanomethyl)phenoxy]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[4-(cyanomethyl)phenoxy]propanoate
PubChem CID103337710
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Namemethyl (2S)-2-[4-(cyanomethyl)phenoxy]propanoate
SMILESCOC(=O)[C@H](C)Oc1ccc(CC#N)cc1
InChIInChI=1S/C12H13NO3/c1-9(12(14)15-2)16-11-5-3-10(4-6-11)7-8-13/h3-6,9H,7H2,1-2H3/t9-/m0/s1
InChIKeyGYKADYSYBOAIQE-VIFPVBQESA-N
XLogP1.69
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(1-oxo-1-phenylpropan-2-yl)oxyphenyl]acetonitrile
CID 60623998
methyl (2R)-2-[4-(hydroxymethyl)phenoxy]propanoate
CID 103337931
2-[4-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]acetonitrile
CID 60624210
methyl (2R)-2-[4-(2-hydroxyethyl)phenoxy]propanoate
CID 107708333
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-2-phenoxypropanoate
CID 8938076
methyl 2-[4-(ethoxysulfinylamino)phenoxy]propanoate
CID 20700825
methyl 2-[4-[(4-fluorophenoxy)methyl]phenoxy]propanoate
CID 54068292
methyl 2-(4-phenylmethoxyphenoxy)propanoate
CID 13093988
methyl (2R)-2-(4-phenylphenoxy)propanoate
CID 7085245
methyl 2-[4-(4-nitrophenoxy)phenoxy]propanoate
CID 71372462
methyl 2-[4-(benzylcarbamoyl)phenoxy]propanoate
CID 2792535
(4-methylphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate
CID 7978180

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[4-(cyanomethyl)phenoxy]propanoate?
The IUPAC name of methyl (2S)-2-[4-(cyanomethyl)phenoxy]propanoate (CID 103337710) is methyl (2S)-2-[4-(cyanomethyl)phenoxy]propanoate.
What is the SMILES notation for methyl (2S)-2-[4-(cyanomethyl)phenoxy]propanoate?
The canonical SMILES for methyl (2S)-2-[4-(cyanomethyl)phenoxy]propanoate is COC(=O)[C@H](C)Oc1ccc(CC#N)cc1.
What is the InChIKey of methyl (2S)-2-[4-(cyanomethyl)phenoxy]propanoate?
The InChIKey is GYKADYSYBOAIQE-VIFPVBQESA-N. The full InChI is InChI=1S/C12H13NO3/c1-9(12(14)15-2)16-11-5-3-10(4-6-11)7-8-13/h3-6,9H,7H2,1-2H3/t9-/m0/s1.
What are the key properties of methyl (2S)-2-[4-(cyanomethyl)phenoxy]propanoate?
methyl (2S)-2-[4-(cyanomethyl)phenoxy]propanoate has a molecular weight of 219.24 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[4-(cyanomethyl)phenoxy]propanoate is sourced from PubChem (CID 103337710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).