ethyl (2S)-2-anilino-2-(4-cyanophenyl)acetate

C17H16N2O2 — CID 86338761

IUPACethyl (2S)-2-anilino-2-(4-cyanophenyl)acetate
SMILESCCOC(=O)[C@@H](Nc1ccccc1)c1ccc(C#N)cc1
InChIInChI=1S/C17H16N2O2/c1-2-21-17(20)16(19-15-6-4-3-5-7-15)14-10-8-13(12-18)9-11-14/h3-11,16,19H,2H2,1H3/t16-/m0/s1
InChIKeyKTCITFJPJJKVNL-INIZCTEOSA-N
MW280.33 g/mol
LogP3.27
Rot. Bonds5

About ethyl (2S)-2-anilino-2-(4-cyanophenyl)acetate

ethyl (2S)-2-anilino-2-(4-cyanophenyl)acetate (PubChem CID 86338761) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is ethyl (2S)-2-anilino-2-(4-cyanophenyl)acetate.

Molecular Properties

Compound Nameethyl (2S)-2-anilino-2-(4-cyanophenyl)acetate
PubChem CID86338761
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Nameethyl (2S)-2-anilino-2-(4-cyanophenyl)acetate
SMILESCCOC(=O)[C@@H](Nc1ccccc1)c1ccc(C#N)cc1
InChIInChI=1S/C17H16N2O2/c1-2-21-17(20)16(19-15-6-4-3-5-7-15)14-10-8-13(12-18)9-11-14/h3-11,16,19H,2H2,1H3/t16-/m0/s1
InChIKeyKTCITFJPJJKVNL-INIZCTEOSA-N
XLogP3.27
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-anilino-2-(4-bromophenyl)acetate
CID 60992186
ethyl 2-anilino-2-(4-methoxyphenyl)acetate
CID 60992586
ethyl 2-anilino-2-(3,4-dichlorophenyl)acetate
CID 60991921
2-(4-cyanoanilino)-2-phenylacetic acid
CID 22039129
ethyl 2-(4-methoxyanilino)-2-phenylacetate
CID 13004504
methyl 2-(4-cyanophenyl)-2-(3-methyl-5-phenylanilino)acetate
CID 167804551
ethyl 2-(4-cyanoanilino)-2-(3-methoxy-5-prop-1-enylphenyl)acetate
CID 139927809
ethyl (2R)-2-[[(1R)-1-(4-cyanophenyl)ethyl]amino]butanoate
CID 66652843
ethyl 2-[(R)-anilino(phenyl)methyl]prop-2-enoate
CID 102132707
ethyl 2-(3-cyanoanilino)butanoate
CID 64667136
ethyl 2-(4-cyanoanilino)-2-[3-ethoxy-5-[2-(4-fluorophenyl)ethoxy]phenyl]acetate
CID 139927855
ethyl 3-anilino-3-cyanopropanoate
CID 66432357

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-anilino-2-(4-cyanophenyl)acetate?
The IUPAC name of ethyl (2S)-2-anilino-2-(4-cyanophenyl)acetate (CID 86338761) is ethyl (2S)-2-anilino-2-(4-cyanophenyl)acetate.
What is the SMILES notation for ethyl (2S)-2-anilino-2-(4-cyanophenyl)acetate?
The canonical SMILES for ethyl (2S)-2-anilino-2-(4-cyanophenyl)acetate is CCOC(=O)[C@@H](Nc1ccccc1)c1ccc(C#N)cc1.
What is the InChIKey of ethyl (2S)-2-anilino-2-(4-cyanophenyl)acetate?
The InChIKey is KTCITFJPJJKVNL-INIZCTEOSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-2-21-17(20)16(19-15-6-4-3-5-7-15)14-10-8-13(12-18)9-11-14/h3-11,16,19H,2H2,1H3/t16-/m0/s1.
What are the key properties of ethyl (2S)-2-anilino-2-(4-cyanophenyl)acetate?
ethyl (2S)-2-anilino-2-(4-cyanophenyl)acetate has a molecular weight of 280.33 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-anilino-2-(4-cyanophenyl)acetate is sourced from PubChem (CID 86338761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).