ethyl (2S)-2-cyano-3-[[1-(dimethylamino)cyclohexyl]methylimino]propanoate

C15H25N3O2 — CID 8812476

IUPACethyl (2S)-2-cyano-3-[[1-(dimethylamino)cyclohexyl]methylimino]propanoate
SMILESCCOC(=O)[C@H](C#N)/C=N/CC1(N(C)C)CCCCC1
InChIInChI=1S/C15H25N3O2/c1-4-20-14(19)13(10-16)11-17-12-15(18(2)3)8-6-5-7-9-15/h11,13H,4-9,12H2,1-3H3/b17-11+/t13-/m1/s1
InChIKeyRFOIYKJNSSNDBL-VVBXCHJUSA-N
MW279.38 g/mol
LogP2.02
Rot. Bonds6

About ethyl (2S)-2-cyano-3-[[1-(dimethylamino)cyclohexyl]methylimino]propanoate

ethyl (2S)-2-cyano-3-[[1-(dimethylamino)cyclohexyl]methylimino]propanoate (PubChem CID 8812476) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is ethyl (2S)-2-cyano-3-[[1-(dimethylamino)cyclohexyl]methylimino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-cyano-3-[[1-(dimethylamino)cyclohexyl]methylimino]propanoate
PubChem CID8812476
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Nameethyl (2S)-2-cyano-3-[[1-(dimethylamino)cyclohexyl]methylimino]propanoate
SMILESCCOC(=O)[C@H](C#N)/C=N/CC1(N(C)C)CCCCC1
InChIInChI=1S/C15H25N3O2/c1-4-20-14(19)13(10-16)11-17-12-15(18(2)3)8-6-5-7-9-15/h11,13H,4-9,12H2,1-3H3/b17-11+/t13-/m1/s1
InChIKeyRFOIYKJNSSNDBL-VVBXCHJUSA-N
XLogP2.02
TPSA65.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-cyano-3-[(1R,2R)-2-methylcyclohexyl]iminopropanoate
CID 8811580
ethyl (2R)-2-cyano-3-[(1R,2S)-2-methylcyclohexyl]iminopropanoate
CID 8811582
ethyl (2R)-2-cyano-3-[(1-morpholin-4-ylcyclohexyl)methylimino]propanoate
CID 8812337
ethyl (2S)-2-cyano-3-(1-cyanocyclohexyl)iminopropanoate
CID 8812411
[1-[[[(2S)-2-cyano-3-ethoxy-3-oxopropylidene]amino]methyl]cyclohexyl]-dimethylazanium
CID 8812475
ethyl (2R)-2-cyano-3-[(1S,2S)-2-methylcyclohexyl]iminopropanoate
CID 11933630
ethyl (2S)-2-cyano-3-[(1S,2R)-2-methylcyclohexyl]iminopropanoate
CID 11933631

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-cyano-3-[[1-(dimethylamino)cyclohexyl]methylimino]propanoate?
The IUPAC name of ethyl (2S)-2-cyano-3-[[1-(dimethylamino)cyclohexyl]methylimino]propanoate (CID 8812476) is ethyl (2S)-2-cyano-3-[[1-(dimethylamino)cyclohexyl]methylimino]propanoate.
What is the SMILES notation for ethyl (2S)-2-cyano-3-[[1-(dimethylamino)cyclohexyl]methylimino]propanoate?
The canonical SMILES for ethyl (2S)-2-cyano-3-[[1-(dimethylamino)cyclohexyl]methylimino]propanoate is CCOC(=O)[C@H](C#N)/C=N/CC1(N(C)C)CCCCC1.
What is the InChIKey of ethyl (2S)-2-cyano-3-[[1-(dimethylamino)cyclohexyl]methylimino]propanoate?
The InChIKey is RFOIYKJNSSNDBL-VVBXCHJUSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-4-20-14(19)13(10-16)11-17-12-15(18(2)3)8-6-5-7-9-15/h11,13H,4-9,12H2,1-3H3/b17-11+/t13-/m1/s1.
What are the key properties of ethyl (2S)-2-cyano-3-[[1-(dimethylamino)cyclohexyl]methylimino]propanoate?
ethyl (2S)-2-cyano-3-[[1-(dimethylamino)cyclohexyl]methylimino]propanoate has a molecular weight of 279.38 g/mol, XLogP of 2.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-cyano-3-[[1-(dimethylamino)cyclohexyl]methylimino]propanoate is sourced from PubChem (CID 8812476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).