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

C14H22N2O2 — CID 11933629

IUPACethyl (2S)-2-cyano-3-[(1S,2S,3R)-2,3-dimethylcyclohexyl]iminopropanoate
SMILESCCOC(=O)[C@H](C#N)/C=N/[C@H]1CCC[C@@H](C)[C@@H]1C
InChIInChI=1S/C14H22N2O2/c1-4-18-14(17)12(8-15)9-16-13-7-5-6-10(2)11(13)3/h9-13H,4-7H2,1-3H3/b16-9+/t10-,11+,12-,13+/m1/s1
InChIKeyLPZOIGFIWYEGIG-YGEHPXGISA-N
MW250.34 g/mol
LogP2.58
Rot. Bonds4

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

ethyl (2S)-2-cyano-3-[(1S,2S,3R)-2,3-dimethylcyclohexyl]iminopropanoate (PubChem CID 11933629) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is ethyl (2S)-2-cyano-3-[(1S,2S,3R)-2,3-dimethylcyclohexyl]iminopropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-cyano-3-[(1S,2S,3R)-2,3-dimethylcyclohexyl]iminopropanoate
PubChem CID11933629
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Nameethyl (2S)-2-cyano-3-[(1S,2S,3R)-2,3-dimethylcyclohexyl]iminopropanoate
SMILESCCOC(=O)[C@H](C#N)/C=N/[C@H]1CCC[C@@H](C)[C@@H]1C
InChIInChI=1S/C14H22N2O2/c1-4-18-14(17)12(8-15)9-16-13-7-5-6-10(2)11(13)3/h9-13H,4-7H2,1-3H3/b16-9+/t10-,11+,12-,13+/m1/s1
InChIKeyLPZOIGFIWYEGIG-YGEHPXGISA-N
XLogP2.58
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-cyano-3-[(1S,2S,3R)-2,3-dimethylcyclohexyl]iminopropanoate with MolForge

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Related Compounds

Ethyl 2-(1-cyano-2-methylcyclohexyl)iminoacetate
CID 141026925
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 (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 (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-[(1S,2S,3R)-2,3-dimethylcyclohexyl]iminopropanoate?
The IUPAC name of ethyl (2S)-2-cyano-3-[(1S,2S,3R)-2,3-dimethylcyclohexyl]iminopropanoate (CID 11933629) is ethyl (2S)-2-cyano-3-[(1S,2S,3R)-2,3-dimethylcyclohexyl]iminopropanoate.
What is the SMILES notation for ethyl (2S)-2-cyano-3-[(1S,2S,3R)-2,3-dimethylcyclohexyl]iminopropanoate?
The canonical SMILES for ethyl (2S)-2-cyano-3-[(1S,2S,3R)-2,3-dimethylcyclohexyl]iminopropanoate is CCOC(=O)[C@H](C#N)/C=N/[C@H]1CCC[C@@H](C)[C@@H]1C.
What is the InChIKey of ethyl (2S)-2-cyano-3-[(1S,2S,3R)-2,3-dimethylcyclohexyl]iminopropanoate?
The InChIKey is LPZOIGFIWYEGIG-YGEHPXGISA-N. The full InChI is InChI=1S/C14H22N2O2/c1-4-18-14(17)12(8-15)9-16-13-7-5-6-10(2)11(13)3/h9-13H,4-7H2,1-3H3/b16-9+/t10-,11+,12-,13+/m1/s1.
What are the key properties of ethyl (2S)-2-cyano-3-[(1S,2S,3R)-2,3-dimethylcyclohexyl]iminopropanoate?
ethyl (2S)-2-cyano-3-[(1S,2S,3R)-2,3-dimethylcyclohexyl]iminopropanoate has a molecular weight of 250.34 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-cyano-3-[(1S,2S,3R)-2,3-dimethylcyclohexyl]iminopropanoate is sourced from PubChem (CID 11933629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).