benzyl 2-cyano-2-phenoxypropanoate

C17H15NO3 — CID 139826780

IUPACbenzyl 2-cyano-2-phenoxypropanoate
SMILESCC(C#N)(Oc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C17H15NO3/c1-17(13-18,21-15-10-6-3-7-11-15)16(19)20-12-14-8-4-2-5-9-14/h2-11H,12H2,1H3
InChIKeyNZXPOMBPGXNIAA-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.09
Rot. Bonds5

About benzyl 2-cyano-2-phenoxypropanoate

benzyl 2-cyano-2-phenoxypropanoate (PubChem CID 139826780) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is benzyl 2-cyano-2-phenoxypropanoate.

Molecular Properties

Compound Namebenzyl 2-cyano-2-phenoxypropanoate
PubChem CID139826780
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Namebenzyl 2-cyano-2-phenoxypropanoate
SMILESCC(C#N)(Oc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C17H15NO3/c1-17(13-18,21-15-10-6-3-7-11-15)16(19)20-12-14-8-4-2-5-9-14/h2-11H,12H2,1H3
InChIKeyNZXPOMBPGXNIAA-UHFFFAOYSA-N
XLogP3.09
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-cyano-2-phenoxypropanoate
CID 139826805
4-(2-methyl-1-oxo-1-phenylmethoxypropan-2-yl)oxybenzoic acid
CID 67548633
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
(2S)-2-(dimethylamino)-2-methyl-3-oxo-3-phenylmethoxypropanoic acid
CID 67327544
benzyl 2-amino-2-phenylpropanoate
CID 54322564
tribenzyl 2-aminopropane-1,2,3-tricarboxylate
CID 44511346
benzyl (2S)-2-amino-2-methylbutanoate
CID 15660566
(4-phenylmethoxyphenyl)methyl 2,2-dimethylpropanoate
CID 70968645
benzyl 2-methyl-2-[[methyl(phenoxy)phosphoryl]amino]propanoate
CID 143327358
benzyl 2-cyanoacetate
CID 560818
benzyl (3R)-3-hydroxy-4,4-dimethylpentanoate
CID 11207095
benzyl 4-amino-2,2-dimethyl-4-oxobutanoate
CID 66875161

Frequently Asked Questions

What is the IUPAC name of benzyl 2-cyano-2-phenoxypropanoate?
The IUPAC name of benzyl 2-cyano-2-phenoxypropanoate (CID 139826780) is benzyl 2-cyano-2-phenoxypropanoate.
What is the SMILES notation for benzyl 2-cyano-2-phenoxypropanoate?
The canonical SMILES for benzyl 2-cyano-2-phenoxypropanoate is CC(C#N)(Oc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-cyano-2-phenoxypropanoate?
The InChIKey is NZXPOMBPGXNIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-17(13-18,21-15-10-6-3-7-11-15)16(19)20-12-14-8-4-2-5-9-14/h2-11H,12H2,1H3.
What are the key properties of benzyl 2-cyano-2-phenoxypropanoate?
benzyl 2-cyano-2-phenoxypropanoate has a molecular weight of 281.31 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-cyano-2-phenoxypropanoate is sourced from PubChem (CID 139826780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).