ethyl (2R)-2-cyano-3-[(1S,2S)-2-methylcyclohexyl]iminopropanoate

C13H20N2O2 — CID 11933630

IUPACethyl (2R)-2-cyano-3-[(1S,2S)-2-methylcyclohexyl]iminopropanoate
SMILESCCOC(=O)[C@@H](C#N)/C=N/[C@H]1CCCC[C@@H]1C
InChIInChI=1S/C13H20N2O2/c1-3-17-13(16)11(8-14)9-15-12-7-5-4-6-10(12)2/h9-12H,3-7H2,1-2H3/b15-9+/t10-,11-,12-/m0/s1
InChIKeyAHCFOUVUIYMVBB-JKZHAPNDSA-N
MW236.31 g/mol
LogP2.34
Rot. Bonds4

About ethyl (2R)-2-cyano-3-[(1S,2S)-2-methylcyclohexyl]iminopropanoate

ethyl (2R)-2-cyano-3-[(1S,2S)-2-methylcyclohexyl]iminopropanoate (PubChem CID 11933630) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is ethyl (2R)-2-cyano-3-[(1S,2S)-2-methylcyclohexyl]iminopropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-cyano-3-[(1S,2S)-2-methylcyclohexyl]iminopropanoate
PubChem CID11933630
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Nameethyl (2R)-2-cyano-3-[(1S,2S)-2-methylcyclohexyl]iminopropanoate
SMILESCCOC(=O)[C@@H](C#N)/C=N/[C@H]1CCCC[C@@H]1C
InChIInChI=1S/C13H20N2O2/c1-3-17-13(16)11(8-14)9-15-12-7-5-4-6-10(12)2/h9-12H,3-7H2,1-2H3/b15-9+/t10-,11-,12-/m0/s1
InChIKeyAHCFOUVUIYMVBB-JKZHAPNDSA-N
XLogP2.34
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-cyano-3-cycloheptyliminopropanoate
CID 8811460
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 (2S)-2-cyano-3-(1-cyanocyclohexyl)iminopropanoate
CID 8812411
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 (2S)-2-cyano-3-[(1S,2R)-2-methylcyclohexyl]iminopropanoate
CID 11933631

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-cyano-3-[(1S,2S)-2-methylcyclohexyl]iminopropanoate?
The IUPAC name of ethyl (2R)-2-cyano-3-[(1S,2S)-2-methylcyclohexyl]iminopropanoate (CID 11933630) is ethyl (2R)-2-cyano-3-[(1S,2S)-2-methylcyclohexyl]iminopropanoate.
What is the SMILES notation for ethyl (2R)-2-cyano-3-[(1S,2S)-2-methylcyclohexyl]iminopropanoate?
The canonical SMILES for ethyl (2R)-2-cyano-3-[(1S,2S)-2-methylcyclohexyl]iminopropanoate is CCOC(=O)[C@@H](C#N)/C=N/[C@H]1CCCC[C@@H]1C.
What is the InChIKey of ethyl (2R)-2-cyano-3-[(1S,2S)-2-methylcyclohexyl]iminopropanoate?
The InChIKey is AHCFOUVUIYMVBB-JKZHAPNDSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-3-17-13(16)11(8-14)9-15-12-7-5-4-6-10(12)2/h9-12H,3-7H2,1-2H3/b15-9+/t10-,11-,12-/m0/s1.
What are the key properties of ethyl (2R)-2-cyano-3-[(1S,2S)-2-methylcyclohexyl]iminopropanoate?
ethyl (2R)-2-cyano-3-[(1S,2S)-2-methylcyclohexyl]iminopropanoate has a molecular weight of 236.31 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-cyano-3-[(1S,2S)-2-methylcyclohexyl]iminopropanoate is sourced from PubChem (CID 11933630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).