ethyl (2S)-2-cyano-3-[(S)-cyano(phenyl)methyl]iminopropanoate

C14H13N3O2 — CID 8811927

IUPACethyl (2S)-2-cyano-3-[(S)-cyano(phenyl)methyl]iminopropanoate
SMILESCCOC(=O)[C@H](C#N)/C=N/[C@H](C#N)c1ccccc1
InChIInChI=1S/C14H13N3O2/c1-2-19-14(18)12(8-15)10-17-13(9-16)11-6-4-3-5-7-11/h3-7,10,12-13H,2H2,1H3/b17-10+/t12-,13-/m1/s1
InChIKeyVHQKIBVRYOZQII-HSFOFRNISA-N
MW255.28 g/mol
LogP2.02
Rot. Bonds5

About ethyl (2S)-2-cyano-3-[(S)-cyano(phenyl)methyl]iminopropanoate

ethyl (2S)-2-cyano-3-[(S)-cyano(phenyl)methyl]iminopropanoate (PubChem CID 8811927) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is ethyl (2S)-2-cyano-3-[(S)-cyano(phenyl)methyl]iminopropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-cyano-3-[(S)-cyano(phenyl)methyl]iminopropanoate
PubChem CID8811927
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Nameethyl (2S)-2-cyano-3-[(S)-cyano(phenyl)methyl]iminopropanoate
SMILESCCOC(=O)[C@H](C#N)/C=N/[C@H](C#N)c1ccccc1
InChIInChI=1S/C14H13N3O2/c1-2-19-14(18)12(8-15)10-17-13(9-16)11-6-4-3-5-7-11/h3-7,10,12-13H,2H2,1H3/b17-10+/t12-,13-/m1/s1
InChIKeyVHQKIBVRYOZQII-HSFOFRNISA-N
XLogP2.02
TPSA86.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 52.02
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 (2S)-2-cyano-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]iminopropanoate
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CID 8812800
ethyl (2R)-2-cyano-3-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]iminopropanoate
CID 8812264
ethyl 2-cyano-3-(2-methoxyphenyl)iminopropanoate
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CID 8821596
ethyl (2S)-3-[(1R)-1-(1-benzofuran-2-yl)ethyl]imino-2-cyanopropanoate
CID 8821597
ethyl 2-benzhydryloxy-2-cyanoacetate
CID 24975162
ethyl 3-cyano-3-(4-fluorophenyl)-2-phenylpropanoate
CID 54432269
ethyl (2S)-2-phenylpropanoate
CID 7204861
ethyl 2-cyano-3-phenylpentanoate
CID 519797
[(1S)-1-(2-chlorophenyl)-2-[[(2S)-2-cyano-3-ethoxy-3-oxopropylidene]amino]ethyl]-dimethylazanium
CID 8812554
ethyl (2R)-3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]imino-2-cyanopropanoate
CID 8821600

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-cyano-3-[(S)-cyano(phenyl)methyl]iminopropanoate?
The IUPAC name of ethyl (2S)-2-cyano-3-[(S)-cyano(phenyl)methyl]iminopropanoate (CID 8811927) is ethyl (2S)-2-cyano-3-[(S)-cyano(phenyl)methyl]iminopropanoate.
What is the SMILES notation for ethyl (2S)-2-cyano-3-[(S)-cyano(phenyl)methyl]iminopropanoate?
The canonical SMILES for ethyl (2S)-2-cyano-3-[(S)-cyano(phenyl)methyl]iminopropanoate is CCOC(=O)[C@H](C#N)/C=N/[C@H](C#N)c1ccccc1.
What is the InChIKey of ethyl (2S)-2-cyano-3-[(S)-cyano(phenyl)methyl]iminopropanoate?
The InChIKey is VHQKIBVRYOZQII-HSFOFRNISA-N. The full InChI is InChI=1S/C14H13N3O2/c1-2-19-14(18)12(8-15)10-17-13(9-16)11-6-4-3-5-7-11/h3-7,10,12-13H,2H2,1H3/b17-10+/t12-,13-/m1/s1.
What are the key properties of ethyl (2S)-2-cyano-3-[(S)-cyano(phenyl)methyl]iminopropanoate?
ethyl (2S)-2-cyano-3-[(S)-cyano(phenyl)methyl]iminopropanoate has a molecular weight of 255.28 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-cyano-3-[(S)-cyano(phenyl)methyl]iminopropanoate is sourced from PubChem (CID 8811927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).