ethyl (2S)-2-cyano-3-(1-cyanocyclohexyl)iminopropanoate

C13H17N3O2 — CID 8812411

IUPACethyl (2S)-2-cyano-3-(1-cyanocyclohexyl)iminopropanoate
SMILESCCOC(=O)[C@H](C#N)/C=N/C1(C#N)CCCCC1
InChIInChI=1S/C13H17N3O2/c1-2-18-12(17)11(8-14)9-16-13(10-15)6-4-3-5-7-13/h9,11H,2-7H2,1H3/b16-9+/t11-/m1/s1
InChIKeyOPTNZGLQDMRXIR-LKBVRNOZSA-N
MW247.30 g/mol
LogP1.99
Rot. Bonds4

About ethyl (2S)-2-cyano-3-(1-cyanocyclohexyl)iminopropanoate

ethyl (2S)-2-cyano-3-(1-cyanocyclohexyl)iminopropanoate (PubChem CID 8812411) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is ethyl (2S)-2-cyano-3-(1-cyanocyclohexyl)iminopropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-cyano-3-(1-cyanocyclohexyl)iminopropanoate
PubChem CID8812411
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Nameethyl (2S)-2-cyano-3-(1-cyanocyclohexyl)iminopropanoate
SMILESCCOC(=O)[C@H](C#N)/C=N/C1(C#N)CCCCC1
InChIInChI=1S/C13H17N3O2/c1-2-18-12(17)11(8-14)9-16-13(10-15)6-4-3-5-7-13/h9,11H,2-7H2,1H3/b16-9+/t11-/m1/s1
InChIKeyOPTNZGLQDMRXIR-LKBVRNOZSA-N
XLogP1.99
TPSA86.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.99
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 2-(1-cyano-2-methylcyclohexyl)iminoacetate
CID 141026925
ethyl 2-[(1R,3R)-1-cyano-3-methylcyclohexyl]iminoacetate
CID 141026927
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-cyanocyclopentyl)iminopropanoate
CID 8811917
ethyl (2S)-2-cyano-3-[[1-(dimethylamino)cyclohexyl]methylimino]propanoate
CID 8812476
ethyl (2R)-2-cyano-3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]iminopropanoate
CID 11933626
ethyl (2S)-2-cyano-3-[(1S,2S,3S)-2,3-dimethylcyclohexyl]iminopropanoate
CID 11933627
ethyl (2R)-2-cyano-3-[(1R,2S,3R)-2,3-dimethylcyclohexyl]iminopropanoate
CID 11933628
ethyl (2S)-2-cyano-3-[(1S,2S,3R)-2,3-dimethylcyclohexyl]iminopropanoate
CID 11933629
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-cyanocyclohexyl)iminopropanoate?
The IUPAC name of ethyl (2S)-2-cyano-3-(1-cyanocyclohexyl)iminopropanoate (CID 8812411) is ethyl (2S)-2-cyano-3-(1-cyanocyclohexyl)iminopropanoate.
What is the SMILES notation for ethyl (2S)-2-cyano-3-(1-cyanocyclohexyl)iminopropanoate?
The canonical SMILES for ethyl (2S)-2-cyano-3-(1-cyanocyclohexyl)iminopropanoate is CCOC(=O)[C@H](C#N)/C=N/C1(C#N)CCCCC1.
What is the InChIKey of ethyl (2S)-2-cyano-3-(1-cyanocyclohexyl)iminopropanoate?
The InChIKey is OPTNZGLQDMRXIR-LKBVRNOZSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-2-18-12(17)11(8-14)9-16-13(10-15)6-4-3-5-7-13/h9,11H,2-7H2,1H3/b16-9+/t11-/m1/s1.
What are the key properties of ethyl (2S)-2-cyano-3-(1-cyanocyclohexyl)iminopropanoate?
ethyl (2S)-2-cyano-3-(1-cyanocyclohexyl)iminopropanoate has a molecular weight of 247.30 g/mol, XLogP of 1.99, 4 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-cyanocyclohexyl)iminopropanoate is sourced from PubChem (CID 8812411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).