ethyl (2R)-2-cyano-3-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propylimino]propanoate

C15H26N3O2+ — CID 11933784

IUPACethyl (2R)-2-cyano-3-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propylimino]propanoate
SMILESCCOC(=O)[C@@H](C#N)/C=N/CCC[NH+]1CCCC[C@@H]1C
InChIInChI=1S/C15H25N3O2/c1-3-20-15(19)14(11-16)12-17-8-6-10-18-9-5-4-7-13(18)2/h12-14H,3-10H2,1-2H3/p+1/b17-12+/t13-,14-/m0/s1
InChIKeyHTZAYHVSVOEEAD-CPYINGDQSA-O
MW280.39 g/mol
LogP0.61
Rot. Bonds7

About ethyl (2R)-2-cyano-3-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propylimino]propanoate

ethyl (2R)-2-cyano-3-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propylimino]propanoate (PubChem CID 11933784) has the molecular formula C15H26N3O2+ and a molecular weight of 280.39 g/mol. Its IUPAC name is ethyl (2R)-2-cyano-3-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propylimino]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-cyano-3-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propylimino]propanoate
PubChem CID11933784
Molecular FormulaC15H26N3O2+
Molecular Weight280.39 g/mol
Exact Mass280.20
IUPAC Nameethyl (2R)-2-cyano-3-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propylimino]propanoate
SMILESCCOC(=O)[C@@H](C#N)/C=N/CCC[NH+]1CCCC[C@@H]1C
InChIInChI=1S/C15H25N3O2/c1-3-20-15(19)14(11-16)12-17-8-6-10-18-9-5-4-7-13(18)2/h12-14H,3-10H2,1-2H3/p+1/b17-12+/t13-,14-/m0/s1
InChIKeyHTZAYHVSVOEEAD-CPYINGDQSA-O
XLogP0.61
TPSA66.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-cyano-3-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methylimino]propanoate
CID 8811954
ethyl (2S)-2-cyano-3-(3-morpholin-4-ylpropylimino)propanoate
CID 8811188
ethyl (2S)-2-cyano-3-[3-(dimethylamino)-2,2-dimethylpropyl]iminopropanoate
CID 8811574
ethyl (2R)-2-cyano-3-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methylimino]propanoate
CID 8821701
ethyl (2S)-2-cyano-3-[2-[4-(difluoromethoxy)phenyl]ethylimino]propanoate
CID 8821687
ethyl (2R)-3-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]imino-2-cyanopropanoate
CID 8821861
3-(2-methylpiperidin-1-ium-1-yl)propyl benzoate chloride
CID 5282513
ethyl (2S)-2-cyano-3-[(S)-cyano(phenyl)methyl]iminopropanoate
CID 8811927
ethyl 3-butylimino-2-methylpropanoate
CID 57183521
ethyl (2S)-2-cyano-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]iminopropanoate
CID 8812746
ethyl (2R)-2-cyano-3-iminopropanoate
CID 7070584
1-decyl-2-methylpyrrolidin-1-ium;methanesulfonate
CID 171571295

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-cyano-3-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propylimino]propanoate?
The IUPAC name of ethyl (2R)-2-cyano-3-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propylimino]propanoate (CID 11933784) is ethyl (2R)-2-cyano-3-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propylimino]propanoate.
What is the SMILES notation for ethyl (2R)-2-cyano-3-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propylimino]propanoate?
The canonical SMILES for ethyl (2R)-2-cyano-3-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propylimino]propanoate is CCOC(=O)[C@@H](C#N)/C=N/CCC[NH+]1CCCC[C@@H]1C.
What is the InChIKey of ethyl (2R)-2-cyano-3-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propylimino]propanoate?
The InChIKey is HTZAYHVSVOEEAD-CPYINGDQSA-O. The full InChI is InChI=1S/C15H25N3O2/c1-3-20-15(19)14(11-16)12-17-8-6-10-18-9-5-4-7-13(18)2/h12-14H,3-10H2,1-2H3/p+1/b17-12+/t13-,14-/m0/s1.
What are the key properties of ethyl (2R)-2-cyano-3-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propylimino]propanoate?
ethyl (2R)-2-cyano-3-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propylimino]propanoate has a molecular weight of 280.39 g/mol, XLogP of 0.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-cyano-3-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propylimino]propanoate is sourced from PubChem (CID 11933784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).