ethyl (2S)-2-cyano-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]iminopropanoate

C19H26N3O3+ — CID 8812746

IUPACethyl (2S)-2-cyano-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]iminopropanoate
SMILESCCOC(=O)[C@H](C#N)/C=N/[C@H](C)[C@H](c1ccccc1)[NH+]1CCOCC1
InChIInChI=1S/C19H25N3O3/c1-3-25-19(23)17(13-20)14-21-15(2)18(16-7-5-4-6-8-16)22-9-11-24-12-10-22/h4-8,14-15,17-18H,3,9-12H2,1-2H3/p+1/b21-14+/t15-,17-,18-/m1/s1
InChIKeyQLVHDLGUGZXDHN-ZMWBYSJSSA-O
MW344.44 g/mol
LogP0.80
Rot. Bonds7

About ethyl (2S)-2-cyano-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]iminopropanoate

ethyl (2S)-2-cyano-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]iminopropanoate (PubChem CID 8812746) has the molecular formula C19H26N3O3+ and a molecular weight of 344.44 g/mol. Its IUPAC name is ethyl (2S)-2-cyano-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]iminopropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-cyano-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]iminopropanoate
PubChem CID8812746
Molecular FormulaC19H26N3O3+
Molecular Weight344.44 g/mol
Exact Mass344.20
IUPAC Nameethyl (2S)-2-cyano-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]iminopropanoate
SMILESCCOC(=O)[C@H](C#N)/C=N/[C@H](C)[C@H](c1ccccc1)[NH+]1CCOCC1
InChIInChI=1S/C19H25N3O3/c1-3-25-19(23)17(13-20)14-21-15(2)18(16-7-5-4-6-8-16)22-9-11-24-12-10-22/h4-8,14-15,17-18H,3,9-12H2,1-2H3/p+1/b21-14+/t15-,17-,18-/m1/s1
InChIKeyQLVHDLGUGZXDHN-ZMWBYSJSSA-O
XLogP0.80
TPSA76.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-cyano-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]iminopropanoate with MolForge

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Related Compounds

ethyl (2S)-2-cyano-3-[(S)-cyano(phenyl)methyl]iminopropanoate
CID 8811927
ethyl 2-morpholin-4-ium-4-yl-2-phenylacetate
CID 3435189
ethyl (2R)-3-[(1S)-1-(1-benzofuran-2-yl)ethyl]imino-2-cyanopropanoate
CID 8821596
ethyl (2S)-3-[(1R)-1-(1-benzofuran-2-yl)ethyl]imino-2-cyanopropanoate
CID 8821597
ethyl (2R)-2-cyano-3-[(1S)-1-naphthalen-1-ylethyl]iminopropanoate
CID 8812800
ethyl (2S)-2-cyano-3-(3-morpholin-4-ylpropylimino)propanoate
CID 8811188
ethyl 1-[2-[[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8772993
(2R)-1-(4-ethoxyphenyl)-2-morpholin-4-ium-4-yl-2-phenylethanone
CID 6940851
ethyl (2R)-2-cyano-3-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]iminopropanoate
CID 8812264
ethyl 2-cyano-3-(2-methoxyphenyl)iminopropanoate
CID 91899555
2-morpholin-4-ium-4-yl-2-phenyl-1-(4-propoxyphenyl)ethanone chloride
CID 44657749
ethyl 2-cyano-3-phenylpentanoate
CID 519797

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-cyano-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]iminopropanoate?
The IUPAC name of ethyl (2S)-2-cyano-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]iminopropanoate (CID 8812746) is ethyl (2S)-2-cyano-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]iminopropanoate.
What is the SMILES notation for ethyl (2S)-2-cyano-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]iminopropanoate?
The canonical SMILES for ethyl (2S)-2-cyano-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]iminopropanoate is CCOC(=O)[C@H](C#N)/C=N/[C@H](C)[C@H](c1ccccc1)[NH+]1CCOCC1.
What is the InChIKey of ethyl (2S)-2-cyano-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]iminopropanoate?
The InChIKey is QLVHDLGUGZXDHN-ZMWBYSJSSA-O. The full InChI is InChI=1S/C19H25N3O3/c1-3-25-19(23)17(13-20)14-21-15(2)18(16-7-5-4-6-8-16)22-9-11-24-12-10-22/h4-8,14-15,17-18H,3,9-12H2,1-2H3/p+1/b21-14+/t15-,17-,18-/m1/s1.
What are the key properties of ethyl (2S)-2-cyano-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]iminopropanoate?
ethyl (2S)-2-cyano-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]iminopropanoate has a molecular weight of 344.44 g/mol, XLogP of 0.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-cyano-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]iminopropanoate is sourced from PubChem (CID 8812746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).