pyridin-2-ylmethyl (2S)-2-(2-cyanophenoxy)-3-methylbutanoate

C18H18N2O3 — CID 95581106

IUPACpyridin-2-ylmethyl (2S)-2-(2-cyanophenoxy)-3-methylbutanoate
SMILESCC(C)[C@H](Oc1ccccc1C#N)C(=O)OCc1ccccn1
InChIInChI=1S/C18H18N2O3/c1-13(2)17(23-16-9-4-3-7-14(16)11-19)18(21)22-12-15-8-5-6-10-20-15/h3-10,13,17H,12H2,1-2H3/t17-/m0/s1
InChIKeyUTTRIVDFKBBVRV-KRWDZBQOSA-N
MW310.35 g/mol
LogP3.10
Rot. Bonds6

About pyridin-2-ylmethyl (2S)-2-(2-cyanophenoxy)-3-methylbutanoate

pyridin-2-ylmethyl (2S)-2-(2-cyanophenoxy)-3-methylbutanoate (PubChem CID 95581106) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is pyridin-2-ylmethyl (2S)-2-(2-cyanophenoxy)-3-methylbutanoate.

Molecular Properties

Compound Namepyridin-2-ylmethyl (2S)-2-(2-cyanophenoxy)-3-methylbutanoate
PubChem CID95581106
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Namepyridin-2-ylmethyl (2S)-2-(2-cyanophenoxy)-3-methylbutanoate
SMILESCC(C)[C@H](Oc1ccccc1C#N)C(=O)OCc1ccccn1
InChIInChI=1S/C18H18N2O3/c1-13(2)17(23-16-9-4-3-7-14(16)11-19)18(21)22-12-15-8-5-6-10-20-15/h3-10,13,17H,12H2,1-2H3/t17-/m0/s1
InChIKeyUTTRIVDFKBBVRV-KRWDZBQOSA-N
XLogP3.10
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1R,3R)-1-cyano-4-methyl-2-oxo-1-pyridin-2-ylpentan-3-yl]oxybenzonitrile
CID 95580102
pyridin-2-ylmethyl 2-aminopropanoate
CID 83529934
pyridin-2-ylmethyl 2-trimethylsilylpropanoate
CID 11962005
pyridin-2-ylmethyl 2-cyanoacetate
CID 135348662
2-(2-cyanophenoxy)-3-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]butanamide
CID 55941076
methyl 2-(2-cyanophenoxy)propanoate
CID 21465360
bis(pyridin-2-ylmethyl) (2S,3S)-2,3-dipropylbutanedioate
CID 102384710
bis(pyridin-2-ylmethyl) (2R,3R)-2,3-dipropylbutanedioate
CID 102384709
2-(2-cyanophenoxy)-N-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-3-methylbutanamide
CID 55959747
2-(2-cyanophenoxy)-3-methyl-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]butanamide
CID 55959854
2-[2-[methyl(pyridin-2-ylmethyl)amino]ethoxy]benzonitrile
CID 43564981
methyl (2S,3R)-3-[[(2R)-2-(2-cyanophenoxy)-3-methylbutanoyl]sulfamoyl]-2-methylbutanoate
CID 99800406

Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl (2S)-2-(2-cyanophenoxy)-3-methylbutanoate?
The IUPAC name of pyridin-2-ylmethyl (2S)-2-(2-cyanophenoxy)-3-methylbutanoate (CID 95581106) is pyridin-2-ylmethyl (2S)-2-(2-cyanophenoxy)-3-methylbutanoate.
What is the SMILES notation for pyridin-2-ylmethyl (2S)-2-(2-cyanophenoxy)-3-methylbutanoate?
The canonical SMILES for pyridin-2-ylmethyl (2S)-2-(2-cyanophenoxy)-3-methylbutanoate is CC(C)[C@H](Oc1ccccc1C#N)C(=O)OCc1ccccn1.
What is the InChIKey of pyridin-2-ylmethyl (2S)-2-(2-cyanophenoxy)-3-methylbutanoate?
The InChIKey is UTTRIVDFKBBVRV-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-13(2)17(23-16-9-4-3-7-14(16)11-19)18(21)22-12-15-8-5-6-10-20-15/h3-10,13,17H,12H2,1-2H3/t17-/m0/s1.
What are the key properties of pyridin-2-ylmethyl (2S)-2-(2-cyanophenoxy)-3-methylbutanoate?
pyridin-2-ylmethyl (2S)-2-(2-cyanophenoxy)-3-methylbutanoate has a molecular weight of 310.35 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl (2S)-2-(2-cyanophenoxy)-3-methylbutanoate is sourced from PubChem (CID 95581106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).