ethyl (2S)-2-cyano-3-[(2R)-1-methoxypropan-2-yl]iminopropanoate

C10H16N2O3 — CID 8811557

IUPACethyl (2S)-2-cyano-3-[(2R)-1-methoxypropan-2-yl]iminopropanoate
SMILESCCOC(=O)[C@H](C#N)/C=N/[C@H](C)COC
InChIInChI=1S/C10H16N2O3/c1-4-15-10(13)9(5-11)6-12-8(2)7-14-3/h6,8-9H,4,7H2,1-3H3/b12-6+/t8-,9-/m1/s1
InChIKeyQMJMIPBJWOUWIX-AUCHROBPSA-N
MW212.25 g/mol
LogP0.79
Rot. Bonds6

About ethyl (2S)-2-cyano-3-[(2R)-1-methoxypropan-2-yl]iminopropanoate

ethyl (2S)-2-cyano-3-[(2R)-1-methoxypropan-2-yl]iminopropanoate (PubChem CID 8811557) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is ethyl (2S)-2-cyano-3-[(2R)-1-methoxypropan-2-yl]iminopropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-cyano-3-[(2R)-1-methoxypropan-2-yl]iminopropanoate
PubChem CID8811557
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Nameethyl (2S)-2-cyano-3-[(2R)-1-methoxypropan-2-yl]iminopropanoate
SMILESCCOC(=O)[C@H](C#N)/C=N/[C@H](C)COC
InChIInChI=1S/C10H16N2O3/c1-4-15-10(13)9(5-11)6-12-8(2)7-14-3/h6,8-9H,4,7H2,1-3H3/b12-6+/t8-,9-/m1/s1
InChIKeyQMJMIPBJWOUWIX-AUCHROBPSA-N
XLogP0.79
TPSA71.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.79
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-cyano-2-(1-ethoxyethylideneamino)acetate
CID 10631811
ethyl 3-[(2S)-1-acetyloxypropan-2-yl]iminopropanoate
CID 54160225
Ethyl 3-(1-acetyloxypropan-2-ylimino)propanoate
CID 54160226
Ethyl 2-cyano-2-(1-ethoxypropylideneamino)acetate
CID 87287190
Diethyl 2-(2-cyanopropylideneamino)propanedioate
CID 90879862
Diethyl 2-(2-cyanobutylideneamino)propanedioate
CID 90966553
Ethyl 2-cyano-3-(cyanomethylimino)propanoate
CID 123269444
ethyl (2R)-2-(2-methylpropylideneamino)propanoate
CID 166078687
Ethyl 2-(2,2-dicyanoethylideneamino)acetate
CID 7018201
ethyl (2S)-2-cyano-3-cyclopentyliminopropanoate
CID 8811384
ethyl (2S)-2-cyano-3-(2-methoxy-2-oxoethyl)iminopropanoate
CID 8811431
ethyl (2S)-2-cyano-3-[(2S)-1-methoxypropan-2-yl]iminopropanoate
CID 8811556

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-cyano-3-[(2R)-1-methoxypropan-2-yl]iminopropanoate?
The IUPAC name of ethyl (2S)-2-cyano-3-[(2R)-1-methoxypropan-2-yl]iminopropanoate (CID 8811557) is ethyl (2S)-2-cyano-3-[(2R)-1-methoxypropan-2-yl]iminopropanoate.
What is the SMILES notation for ethyl (2S)-2-cyano-3-[(2R)-1-methoxypropan-2-yl]iminopropanoate?
The canonical SMILES for ethyl (2S)-2-cyano-3-[(2R)-1-methoxypropan-2-yl]iminopropanoate is CCOC(=O)[C@H](C#N)/C=N/[C@H](C)COC.
What is the InChIKey of ethyl (2S)-2-cyano-3-[(2R)-1-methoxypropan-2-yl]iminopropanoate?
The InChIKey is QMJMIPBJWOUWIX-AUCHROBPSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-4-15-10(13)9(5-11)6-12-8(2)7-14-3/h6,8-9H,4,7H2,1-3H3/b12-6+/t8-,9-/m1/s1.
What are the key properties of ethyl (2S)-2-cyano-3-[(2R)-1-methoxypropan-2-yl]iminopropanoate?
ethyl (2S)-2-cyano-3-[(2R)-1-methoxypropan-2-yl]iminopropanoate has a molecular weight of 212.25 g/mol, XLogP of 0.79, 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-[(2R)-1-methoxypropan-2-yl]iminopropanoate is sourced from PubChem (CID 8811557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).