ethyl (2S)-3-[(1R)-1-(1-benzofuran-2-yl)ethyl]imino-2-cyanopropanoate

C16H16N2O3 — CID 8821597

IUPACethyl (2S)-3-[(1R)-1-(1-benzofuran-2-yl)ethyl]imino-2-cyanopropanoate
SMILESCCOC(=O)[C@H](C#N)/C=N/[C@H](C)c1cc2ccccc2o1
InChIInChI=1S/C16H16N2O3/c1-3-20-16(19)13(9-17)10-18-11(2)15-8-12-6-4-5-7-14(12)21-15/h4-8,10-11,13H,3H2,1-2H3/b18-10+/t11-,13-/m1/s1
InChIKeyIEOSIXNJZRBQMT-CZQJNWOCSA-N
MW284.32 g/mol
LogP3.27
Rot. Bonds5

About ethyl (2S)-3-[(1R)-1-(1-benzofuran-2-yl)ethyl]imino-2-cyanopropanoate

ethyl (2S)-3-[(1R)-1-(1-benzofuran-2-yl)ethyl]imino-2-cyanopropanoate (PubChem CID 8821597) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is ethyl (2S)-3-[(1R)-1-(1-benzofuran-2-yl)ethyl]imino-2-cyanopropanoate.

Molecular Properties

Compound Nameethyl (2S)-3-[(1R)-1-(1-benzofuran-2-yl)ethyl]imino-2-cyanopropanoate
PubChem CID8821597
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC Nameethyl (2S)-3-[(1R)-1-(1-benzofuran-2-yl)ethyl]imino-2-cyanopropanoate
SMILESCCOC(=O)[C@H](C#N)/C=N/[C@H](C)c1cc2ccccc2o1
InChIInChI=1S/C16H16N2O3/c1-3-20-16(19)13(9-17)10-18-11(2)15-8-12-6-4-5-7-14(12)21-15/h4-8,10-11,13H,3H2,1-2H3/b18-10+/t11-,13-/m1/s1
InChIKeyIEOSIXNJZRBQMT-CZQJNWOCSA-N
XLogP3.27
TPSA75.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-3-[(1S)-1-(1-benzofuran-2-yl)ethyl]imino-2-cyanopropanoate
CID 8821596
ethyl (2R)-2-cyano-3-[(1S)-1-naphthalen-1-ylethyl]iminopropanoate
CID 8812800
ethyl (2S)-2-cyano-3-[(S)-cyano(phenyl)methyl]iminopropanoate
CID 8811927
ethyl 2-cyano-3-[(2-methyl-1,3-benzoxazol-5-yl)imino]propanoate
CID 91197894
N-[1-(1-benzofuran-2-yl)ethyl]-N-ethyl-3-methylbutanamide
CID 60574738
N-[1-(1-benzofuran-2-yl)ethyl]pentanamide
CID 78811344
ethyl 2-cyano-3-[(4-methyl-2-pyridinyl)imino]propanoate
CID 54465384
1-(1-benzofuran-2-yl)-2-ethoxypropan-1-amine
CID 114728782
[(1S)-1-(2-chlorophenyl)-2-[[(2S)-2-cyano-3-ethoxy-3-oxopropylidene]amino]ethyl]-dimethylazanium
CID 8812554
4-hydroxybutan-2-yl 1-benzofuran-2-carboxylate
CID 91575458
N-(1-cyanoethyl)-1-benzofuran-2-carboxamide
CID 61119262
2-(1-benzofuran-2-yl)-2-(butylamino)acetamide
CID 25057245

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-[(1R)-1-(1-benzofuran-2-yl)ethyl]imino-2-cyanopropanoate?
The IUPAC name of ethyl (2S)-3-[(1R)-1-(1-benzofuran-2-yl)ethyl]imino-2-cyanopropanoate (CID 8821597) is ethyl (2S)-3-[(1R)-1-(1-benzofuran-2-yl)ethyl]imino-2-cyanopropanoate.
What is the SMILES notation for ethyl (2S)-3-[(1R)-1-(1-benzofuran-2-yl)ethyl]imino-2-cyanopropanoate?
The canonical SMILES for ethyl (2S)-3-[(1R)-1-(1-benzofuran-2-yl)ethyl]imino-2-cyanopropanoate is CCOC(=O)[C@H](C#N)/C=N/[C@H](C)c1cc2ccccc2o1.
What is the InChIKey of ethyl (2S)-3-[(1R)-1-(1-benzofuran-2-yl)ethyl]imino-2-cyanopropanoate?
The InChIKey is IEOSIXNJZRBQMT-CZQJNWOCSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-3-20-16(19)13(9-17)10-18-11(2)15-8-12-6-4-5-7-14(12)21-15/h4-8,10-11,13H,3H2,1-2H3/b18-10+/t11-,13-/m1/s1.
What are the key properties of ethyl (2S)-3-[(1R)-1-(1-benzofuran-2-yl)ethyl]imino-2-cyanopropanoate?
ethyl (2S)-3-[(1R)-1-(1-benzofuran-2-yl)ethyl]imino-2-cyanopropanoate has a molecular weight of 284.32 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-[(1R)-1-(1-benzofuran-2-yl)ethyl]imino-2-cyanopropanoate is sourced from PubChem (CID 8821597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).