ethyl 3-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]oxybenzoate

C19H18N2O4 — CID 8538255

IUPACethyl 3-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]oxybenzoate
SMILESCCOC(=O)c1cccc(O[C@@H](C)C(=O)Nc2ccc(C#N)cc2)c1
InChIInChI=1S/C19H18N2O4/c1-3-24-19(23)15-5-4-6-17(11-15)25-13(2)18(22)21-16-9-7-14(12-20)8-10-16/h4-11,13H,3H2,1-2H3,(H,21,22)/t13-/m0/s1
InChIKeyTUZLDVVSBKVRCE-ZDUSSCGKSA-N
MW338.36 g/mol
LogP3.14
Rot. Bonds6

About ethyl 3-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]oxybenzoate

ethyl 3-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]oxybenzoate (PubChem CID 8538255) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is ethyl 3-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]oxybenzoate.

Molecular Properties

Compound Nameethyl 3-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]oxybenzoate
PubChem CID8538255
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Nameethyl 3-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]oxybenzoate
SMILESCCOC(=O)c1cccc(O[C@@H](C)C(=O)Nc2ccc(C#N)cc2)c1
InChIInChI=1S/C19H18N2O4/c1-3-24-19(23)15-5-4-6-17(11-15)25-13(2)18(22)21-16-9-7-14(12-20)8-10-16/h4-11,13H,3H2,1-2H3,(H,21,22)/t13-/m0/s1
InChIKeyTUZLDVVSBKVRCE-ZDUSSCGKSA-N
XLogP3.14
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]oxybenzoate
CID 78659294
methyl 3-[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl]oxybenzoate
CID 8639971
N-(4-cyanophenyl)-2-(3-fluorophenoxy)propanamide
CID 43176837
ethyl 3-[2-(2-cyanophenoxy)propanoylamino]benzoate
CID 46596294
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-phenoxybenzoate
CID 7700822
ethyl 3-[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl]oxybenzoate
CID 7695121
[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 8855250
(2R)-2-(4-cyanophenoxy)-N-phenylpropanamide
CID 7503300
(2S)-2-(3-cyanophenoxy)-N-(4-propan-2-ylphenyl)propanamide
CID 7964261
ethyl 4-[[(2S)-2-(3,4-dimethylphenoxy)propanoyl]amino]benzoate
CID 889850
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (2R)-2-phenoxypropanoate
CID 8791202
ethyl 4-[[(2S)-2-(4-methylphenoxy)propanoyl]amino]benzoate
CID 837427

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]oxybenzoate?
The IUPAC name of ethyl 3-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]oxybenzoate (CID 8538255) is ethyl 3-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]oxybenzoate.
What is the SMILES notation for ethyl 3-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]oxybenzoate?
The canonical SMILES for ethyl 3-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]oxybenzoate is CCOC(=O)c1cccc(O[C@@H](C)C(=O)Nc2ccc(C#N)cc2)c1.
What is the InChIKey of ethyl 3-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]oxybenzoate?
The InChIKey is TUZLDVVSBKVRCE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-3-24-19(23)15-5-4-6-17(11-15)25-13(2)18(22)21-16-9-7-14(12-20)8-10-16/h4-11,13H,3H2,1-2H3,(H,21,22)/t13-/m0/s1.
What are the key properties of ethyl 3-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]oxybenzoate?
ethyl 3-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]oxybenzoate has a molecular weight of 338.36 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]oxybenzoate is sourced from PubChem (CID 8538255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).