ethyl (2R)-2-cyano-3-[(1-morpholin-4-ium-4-ylcyclohexyl)methylimino]propanoate

C17H28N3O3+ — CID 8812336

IUPACethyl (2R)-2-cyano-3-[(1-morpholin-4-ium-4-ylcyclohexyl)methylimino]propanoate
SMILESCCOC(=O)[C@@H](C#N)/C=N/CC1([NH+]2CCOCC2)CCCCC1
InChIInChI=1S/C17H27N3O3/c1-2-23-16(21)15(12-18)13-19-14-17(6-4-3-5-7-17)20-8-10-22-11-9-20/h13,15H,2-11,14H2,1H3/p+1/b19-13+/t15-/m0/s1
InChIKeyDANQGWAWRXBMPX-SJPXOZHESA-O
MW322.43 g/mol
LogP0.38
Rot. Bonds6

About ethyl (2R)-2-cyano-3-[(1-morpholin-4-ium-4-ylcyclohexyl)methylimino]propanoate

ethyl (2R)-2-cyano-3-[(1-morpholin-4-ium-4-ylcyclohexyl)methylimino]propanoate (PubChem CID 8812336) has the molecular formula C17H28N3O3+ and a molecular weight of 322.43 g/mol. Its IUPAC name is ethyl (2R)-2-cyano-3-[(1-morpholin-4-ium-4-ylcyclohexyl)methylimino]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-cyano-3-[(1-morpholin-4-ium-4-ylcyclohexyl)methylimino]propanoate
PubChem CID8812336
Molecular FormulaC17H28N3O3+
Molecular Weight322.43 g/mol
Exact Mass322.21
IUPAC Nameethyl (2R)-2-cyano-3-[(1-morpholin-4-ium-4-ylcyclohexyl)methylimino]propanoate
SMILESCCOC(=O)[C@@H](C#N)/C=N/CC1([NH+]2CCOCC2)CCCCC1
InChIInChI=1S/C17H27N3O3/c1-2-23-16(21)15(12-18)13-19-14-17(6-4-3-5-7-17)20-8-10-22-11-9-20/h13,15H,2-11,14H2,1H3/p+1/b19-13+/t15-/m0/s1
InChIKeyDANQGWAWRXBMPX-SJPXOZHESA-O
XLogP0.38
TPSA76.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (2R)-2-cyano-3-[(1-morpholin-4-ium-4-ylcyclohexyl)methylimino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2R)-2-cyano-3-[(1-morpholin-4-ylcyclohexyl)methylimino]propanoate
CID 8812337
[1-[[[(2S)-2-cyano-3-ethoxy-3-oxopropylidene]amino]methyl]cyclohexyl]-dimethylazanium
CID 8812475

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-cyano-3-[(1-morpholin-4-ium-4-ylcyclohexyl)methylimino]propanoate?
The IUPAC name of ethyl (2R)-2-cyano-3-[(1-morpholin-4-ium-4-ylcyclohexyl)methylimino]propanoate (CID 8812336) is ethyl (2R)-2-cyano-3-[(1-morpholin-4-ium-4-ylcyclohexyl)methylimino]propanoate.
What is the SMILES notation for ethyl (2R)-2-cyano-3-[(1-morpholin-4-ium-4-ylcyclohexyl)methylimino]propanoate?
The canonical SMILES for ethyl (2R)-2-cyano-3-[(1-morpholin-4-ium-4-ylcyclohexyl)methylimino]propanoate is CCOC(=O)[C@@H](C#N)/C=N/CC1([NH+]2CCOCC2)CCCCC1.
What is the InChIKey of ethyl (2R)-2-cyano-3-[(1-morpholin-4-ium-4-ylcyclohexyl)methylimino]propanoate?
The InChIKey is DANQGWAWRXBMPX-SJPXOZHESA-O. The full InChI is InChI=1S/C17H27N3O3/c1-2-23-16(21)15(12-18)13-19-14-17(6-4-3-5-7-17)20-8-10-22-11-9-20/h13,15H,2-11,14H2,1H3/p+1/b19-13+/t15-/m0/s1.
What are the key properties of ethyl (2R)-2-cyano-3-[(1-morpholin-4-ium-4-ylcyclohexyl)methylimino]propanoate?
ethyl (2R)-2-cyano-3-[(1-morpholin-4-ium-4-ylcyclohexyl)methylimino]propanoate has a molecular weight of 322.43 g/mol, XLogP of 0.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-cyano-3-[(1-morpholin-4-ium-4-ylcyclohexyl)methylimino]propanoate is sourced from PubChem (CID 8812336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).