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

C17H27N3O3 — CID 8812337

IUPACethyl (2R)-2-cyano-3-[(1-morpholin-4-ylcyclohexyl)methylimino]propanoate
SMILESCCOC(=O)[C@@H](C#N)/C=N/CC1(N2CCOCC2)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/b19-13+/t15-/m0/s1
InChIKeyDANQGWAWRXBMPX-SJPXOZHESA-N
MW321.42 g/mol
LogP1.80
Rot. Bonds6

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

ethyl (2R)-2-cyano-3-[(1-morpholin-4-ylcyclohexyl)methylimino]propanoate (PubChem CID 8812337) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is ethyl (2R)-2-cyano-3-[(1-morpholin-4-ylcyclohexyl)methylimino]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-cyano-3-[(1-morpholin-4-ylcyclohexyl)methylimino]propanoate
PubChem CID8812337
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Nameethyl (2R)-2-cyano-3-[(1-morpholin-4-ylcyclohexyl)methylimino]propanoate
SMILESCCOC(=O)[C@@H](C#N)/C=N/CC1(N2CCOCC2)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/b19-13+/t15-/m0/s1
InChIKeyDANQGWAWRXBMPX-SJPXOZHESA-N
XLogP1.80
TPSA74.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-cyano-3-[(1-morpholin-4-ium-4-ylcyclohexyl)methylimino]propanoate
CID 8812336
ethyl (2S)-2-cyano-3-[[1-(dimethylamino)cyclohexyl]methylimino]propanoate
CID 8812476

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-cyano-3-[(1-morpholin-4-ylcyclohexyl)methylimino]propanoate?
The IUPAC name of ethyl (2R)-2-cyano-3-[(1-morpholin-4-ylcyclohexyl)methylimino]propanoate (CID 8812337) is ethyl (2R)-2-cyano-3-[(1-morpholin-4-ylcyclohexyl)methylimino]propanoate.
What is the SMILES notation for ethyl (2R)-2-cyano-3-[(1-morpholin-4-ylcyclohexyl)methylimino]propanoate?
The canonical SMILES for ethyl (2R)-2-cyano-3-[(1-morpholin-4-ylcyclohexyl)methylimino]propanoate is CCOC(=O)[C@@H](C#N)/C=N/CC1(N2CCOCC2)CCCCC1.
What is the InChIKey of ethyl (2R)-2-cyano-3-[(1-morpholin-4-ylcyclohexyl)methylimino]propanoate?
The InChIKey is DANQGWAWRXBMPX-SJPXOZHESA-N. 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/b19-13+/t15-/m0/s1.
What are the key properties of ethyl (2R)-2-cyano-3-[(1-morpholin-4-ylcyclohexyl)methylimino]propanoate?
ethyl (2R)-2-cyano-3-[(1-morpholin-4-ylcyclohexyl)methylimino]propanoate has a molecular weight of 321.42 g/mol, XLogP of 1.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-cyano-3-[(1-morpholin-4-ylcyclohexyl)methylimino]propanoate is sourced from PubChem (CID 8812337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).