tert-butyl 2-[3-(2-cyanoethyl)phenoxy]acetate

C15H19NO3 — CID 91047501

IUPACtert-butyl 2-[3-(2-cyanoethyl)phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1cccc(CCC#N)c1
InChIInChI=1S/C15H19NO3/c1-15(2,3)19-14(17)11-18-13-8-4-6-12(10-13)7-5-9-16/h4,6,8,10H,5,7,11H2,1-3H3
InChIKeyGMXYLZBURQYEBP-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.86
Rot. Bonds5

About tert-butyl 2-[3-(2-cyanoethyl)phenoxy]acetate

tert-butyl 2-[3-(2-cyanoethyl)phenoxy]acetate (PubChem CID 91047501) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is tert-butyl 2-[3-(2-cyanoethyl)phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-(2-cyanoethyl)phenoxy]acetate
PubChem CID91047501
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Nametert-butyl 2-[3-(2-cyanoethyl)phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1cccc(CCC#N)c1
InChIInChI=1S/C15H19NO3/c1-15(2,3)19-14(17)11-18-13-8-4-6-12(10-13)7-5-9-16/h4,6,8,10H,5,7,11H2,1-3H3
InChIKeyGMXYLZBURQYEBP-UHFFFAOYSA-N
XLogP2.86
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[(tert-butylamino)methyl]phenoxy]-N-(2-cyanoethyl)acetamide
CID 63055877
tert-butyl 2-[3-(2-acetamido-3-oxobutyl)phenoxy]acetate;tert-butyl 2-[3-(2-amino-3-oxobutyl)phenoxy]acetate
CID 162234962
(3-methoxyphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium
CID 22901762
tert-butyl 2-[3-(3,4-dimethoxyphenyl)phenoxy]acetate
CID 67720502
tert-butyl 2-[3-[[(4-imidazol-1-ylphenyl)methylamino]methyl]phenoxy]acetate
CID 54411937
bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium
CID 18945723
tert-butyl 2-[3-(hydroxymethyl)-5-methylphenoxy]acetate
CID 70899434
tert-butyl 2-[3-[[(4-pyrazin-2-ylphenyl)methylamino]methyl]phenoxy]acetate
CID 54174241
methyl 2-[3-[2-(methylamino)ethyl]phenoxy]acetate
CID 59419918
tert-butyl 2-(3-bromo-4-chlorophenoxy)acetate
CID 142585779
tert-butyl 2-[3-[1-hydroxy-3-(4-methoxy-3-methylphenyl)propyl]phenoxy]acetate
CID 123648817
tert-butyl 2-[3-[4-(3-hydroxyphenyl)hexan-2-yl]phenoxy]acetate
CID 58325712

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(2-cyanoethyl)phenoxy]acetate?
The IUPAC name of tert-butyl 2-[3-(2-cyanoethyl)phenoxy]acetate (CID 91047501) is tert-butyl 2-[3-(2-cyanoethyl)phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[3-(2-cyanoethyl)phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[3-(2-cyanoethyl)phenoxy]acetate is CC(C)(C)OC(=O)COc1cccc(CCC#N)c1.
What is the InChIKey of tert-butyl 2-[3-(2-cyanoethyl)phenoxy]acetate?
The InChIKey is GMXYLZBURQYEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-15(2,3)19-14(17)11-18-13-8-4-6-12(10-13)7-5-9-16/h4,6,8,10H,5,7,11H2,1-3H3.
What are the key properties of tert-butyl 2-[3-(2-cyanoethyl)phenoxy]acetate?
tert-butyl 2-[3-(2-cyanoethyl)phenoxy]acetate has a molecular weight of 261.32 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(2-cyanoethyl)phenoxy]acetate is sourced from PubChem (CID 91047501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).