ethyl (2R)-2-cyano-3-[(1S)-1-naphthalen-1-ylethyl]iminopropanoate

C18H18N2O2 — CID 8812800

IUPACethyl (2R)-2-cyano-3-[(1S)-1-naphthalen-1-ylethyl]iminopropanoate
SMILESCCOC(=O)[C@@H](C#N)/C=N/[C@@H](C)c1cccc2ccccc12
InChIInChI=1S/C18H18N2O2/c1-3-22-18(21)15(11-19)12-20-13(2)16-10-6-8-14-7-4-5-9-17(14)16/h4-10,12-13,15H,3H2,1-2H3/b20-12+/t13-,15-/m0/s1
InChIKeyCWTLPCGEUHJKJA-ATPOIVEZSA-N
MW294.35 g/mol
LogP3.67
Rot. Bonds5

About ethyl (2R)-2-cyano-3-[(1S)-1-naphthalen-1-ylethyl]iminopropanoate

ethyl (2R)-2-cyano-3-[(1S)-1-naphthalen-1-ylethyl]iminopropanoate (PubChem CID 8812800) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is ethyl (2R)-2-cyano-3-[(1S)-1-naphthalen-1-ylethyl]iminopropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-cyano-3-[(1S)-1-naphthalen-1-ylethyl]iminopropanoate
PubChem CID8812800
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Nameethyl (2R)-2-cyano-3-[(1S)-1-naphthalen-1-ylethyl]iminopropanoate
SMILESCCOC(=O)[C@@H](C#N)/C=N/[C@@H](C)c1cccc2ccccc12
InChIInChI=1S/C18H18N2O2/c1-3-22-18(21)15(11-19)12-20-13(2)16-10-6-8-14-7-4-5-9-17(14)16/h4-10,12-13,15H,3H2,1-2H3/b20-12+/t13-,15-/m0/s1
InChIKeyCWTLPCGEUHJKJA-ATPOIVEZSA-N
XLogP3.67
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
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CID 8821597
ethyl 2-cyano-2-naphthalen-1-ylacetate
CID 11031963
ethyl (2S)-2-cyano-3-[(S)-cyano(phenyl)methyl]iminopropanoate
CID 8811927
[(1S)-1-(2-chlorophenyl)-2-[[(2S)-2-cyano-3-ethoxy-3-oxopropylidene]amino]ethyl]-dimethylazanium
CID 8812554
ethyl 2-cyano-3-(2-methoxyphenyl)iminopropanoate
CID 91899555
ethyl (2R)-2-cyano-3-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]iminopropanoate
CID 8812264
ethyl (2S)-2-cyano-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]iminopropanoate
CID 8812746
ethyl 2-cyano-3-naphthalen-1-yl-3-quinolin-4-ylpropanoate
CID 23634744
N-[(1S)-1-naphthalen-1-ylethyl]-1-phenylmethanimine
CID 139081062
ethyl 3-[2-chloro-3-(ethylcarbamoyl)phenyl]imino-2-cyanopropanoate
CID 54421409
ethyl (2R)-2-(2-methylnaphthalen-1-yl)oxypropanoate
CID 125497694

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-cyano-3-[(1S)-1-naphthalen-1-ylethyl]iminopropanoate?
The IUPAC name of ethyl (2R)-2-cyano-3-[(1S)-1-naphthalen-1-ylethyl]iminopropanoate (CID 8812800) is ethyl (2R)-2-cyano-3-[(1S)-1-naphthalen-1-ylethyl]iminopropanoate.
What is the SMILES notation for ethyl (2R)-2-cyano-3-[(1S)-1-naphthalen-1-ylethyl]iminopropanoate?
The canonical SMILES for ethyl (2R)-2-cyano-3-[(1S)-1-naphthalen-1-ylethyl]iminopropanoate is CCOC(=O)[C@@H](C#N)/C=N/[C@@H](C)c1cccc2ccccc12.
What is the InChIKey of ethyl (2R)-2-cyano-3-[(1S)-1-naphthalen-1-ylethyl]iminopropanoate?
The InChIKey is CWTLPCGEUHJKJA-ATPOIVEZSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-3-22-18(21)15(11-19)12-20-13(2)16-10-6-8-14-7-4-5-9-17(14)16/h4-10,12-13,15H,3H2,1-2H3/b20-12+/t13-,15-/m0/s1.
What are the key properties of ethyl (2R)-2-cyano-3-[(1S)-1-naphthalen-1-ylethyl]iminopropanoate?
ethyl (2R)-2-cyano-3-[(1S)-1-naphthalen-1-ylethyl]iminopropanoate has a molecular weight of 294.35 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-cyano-3-[(1S)-1-naphthalen-1-ylethyl]iminopropanoate is sourced from PubChem (CID 8812800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).