ethyl 2-cyano-3-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methylimino]propanoate

C13H22N3O2+ — CID 8811954

IUPACethyl 2-cyano-3-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methylimino]propanoate
SMILESCCOC(=O)C(C#N)/C=N/C[C@H]1CCC[NH+]1CC
InChIInChI=1S/C13H21N3O2/c1-3-16-7-5-6-12(16)10-15-9-11(8-14)13(17)18-4-2/h9,11-12H,3-7,10H2,1-2H3/p+1/b15-9+/t11?,12-/m1/s1
InChIKeyLIOVRYUNKJNVPC-HNGZXATOSA-O
MW252.34 g/mol
LogP-0.17
Rot. Bonds6

About ethyl 2-cyano-3-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methylimino]propanoate

ethyl 2-cyano-3-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methylimino]propanoate (PubChem CID 8811954) has the molecular formula C13H22N3O2+ and a molecular weight of 252.34 g/mol. Its IUPAC name is ethyl 2-cyano-3-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methylimino]propanoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methylimino]propanoate
PubChem CID8811954
Molecular FormulaC13H22N3O2+
Molecular Weight252.34 g/mol
Exact Mass252.17
IUPAC Nameethyl 2-cyano-3-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methylimino]propanoate
SMILESCCOC(=O)C(C#N)/C=N/C[C@H]1CCC[NH+]1CC
InChIInChI=1S/C13H21N3O2/c1-3-16-7-5-6-12(16)10-15-9-11(8-14)13(17)18-4-2/h9,11-12H,3-7,10H2,1-2H3/p+1/b15-9+/t11?,12-/m1/s1
InChIKeyLIOVRYUNKJNVPC-HNGZXATOSA-O
XLogP-0.17
TPSA66.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-cyano-3-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propylimino]propanoate
CID 11933784
ethyl (2R)-2-cyano-3-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methylimino]propanoate
CID 8821701
ethyl (2R)-3-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]imino-2-cyanopropanoate
CID 8821861
ethyl (2S)-2-cyano-3-[3-(dimethylamino)-2,2-dimethylpropyl]iminopropanoate
CID 8811574
ethyl (2S)-2-cyano-3-(3-morpholin-4-ylpropylimino)propanoate
CID 8811188
ethyl (2R)-2-cyano-3-iminopropanoate
CID 7070584
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 (2R)-2-cyano-3-[(1S)-1-naphthalen-1-ylethyl]iminopropanoate
CID 8812800
ethyl (2S)-2-cyano-3-[2-[4-(difluoromethoxy)phenyl]ethylimino]propanoate
CID 8821687
ethyl (2S)-2-cyano-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]iminopropanoate
CID 8812746
ethyl 2-cyano-3-(2-methoxyphenyl)iminopropanoate
CID 91899555

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methylimino]propanoate?
The IUPAC name of ethyl 2-cyano-3-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methylimino]propanoate (CID 8811954) is ethyl 2-cyano-3-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methylimino]propanoate.
What is the SMILES notation for ethyl 2-cyano-3-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methylimino]propanoate?
The canonical SMILES for ethyl 2-cyano-3-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methylimino]propanoate is CCOC(=O)C(C#N)/C=N/C[C@H]1CCC[NH+]1CC.
What is the InChIKey of ethyl 2-cyano-3-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methylimino]propanoate?
The InChIKey is LIOVRYUNKJNVPC-HNGZXATOSA-O. The full InChI is InChI=1S/C13H21N3O2/c1-3-16-7-5-6-12(16)10-15-9-11(8-14)13(17)18-4-2/h9,11-12H,3-7,10H2,1-2H3/p+1/b15-9+/t11?,12-/m1/s1.
What are the key properties of ethyl 2-cyano-3-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methylimino]propanoate?
ethyl 2-cyano-3-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methylimino]propanoate has a molecular weight of 252.34 g/mol, XLogP of -0.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methylimino]propanoate is sourced from PubChem (CID 8811954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).