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

C12H17N3O2 — CID 8811906

IUPACethyl (2S)-2-cyano-3-[(2R)-2-cyano-3-methylbutan-2-yl]iminopropanoate
SMILESCCOC(=O)[C@H](C#N)/C=N/[C@@](C)(C#N)C(C)C
InChIInChI=1S/C12H17N3O2/c1-5-17-11(16)10(6-13)7-15-12(4,8-14)9(2)3/h7,9-10H,5H2,1-4H3/b15-7+/t10-,12+/m1/s1
InChIKeyZSEKBGCEGBRTTC-MAPUXQSFSA-N
MW235.29 g/mol
LogP1.70
Rot. Bonds5

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

ethyl (2S)-2-cyano-3-[(2R)-2-cyano-3-methylbutan-2-yl]iminopropanoate (PubChem CID 8811906) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is ethyl (2S)-2-cyano-3-[(2R)-2-cyano-3-methylbutan-2-yl]iminopropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-cyano-3-[(2R)-2-cyano-3-methylbutan-2-yl]iminopropanoate
PubChem CID8811906
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Nameethyl (2S)-2-cyano-3-[(2R)-2-cyano-3-methylbutan-2-yl]iminopropanoate
SMILESCCOC(=O)[C@H](C#N)/C=N/[C@@](C)(C#N)C(C)C
InChIInChI=1S/C12H17N3O2/c1-5-17-11(16)10(6-13)7-15-12(4,8-14)9(2)3/h7,9-10H,5H2,1-4H3/b15-7+/t10-,12+/m1/s1
InChIKeyZSEKBGCEGBRTTC-MAPUXQSFSA-N
XLogP1.70
TPSA86.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.70
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-3-(2-methylpropylimino)butanoate
CID 57218120
Ethyl 3-tert-butylimino-2-methylpropanoate
CID 57271207
Propyl 3-tert-butylimino-2-methylpropanoate
CID 91113758
Ethyl 2-cyano-3-(cyanomethylimino)propanoate
CID 123269444
Ethyl 2-cyano-3-(3-ethylpent-1-yn-3-ylimino)propanoate
CID 7546032
ethyl (2S)-2-cyano-3-[(2S)-1-methoxypropan-2-yl]iminopropanoate
CID 8811556
ethyl (2S)-2-cyano-3-[(2R)-1-methoxypropan-2-yl]iminopropanoate
CID 8811557
ethyl (2S)-2-cyano-3-[(2S)-2-cyano-3-methylbutan-2-yl]iminopropanoate
CID 8811907
ethyl (2R)-2-cyano-3-[(1R)-1-cyano-1-cyclopropylethyl]iminopropanoate
CID 8811937

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-cyano-3-[(2R)-2-cyano-3-methylbutan-2-yl]iminopropanoate?
The IUPAC name of ethyl (2S)-2-cyano-3-[(2R)-2-cyano-3-methylbutan-2-yl]iminopropanoate (CID 8811906) is ethyl (2S)-2-cyano-3-[(2R)-2-cyano-3-methylbutan-2-yl]iminopropanoate.
What is the SMILES notation for ethyl (2S)-2-cyano-3-[(2R)-2-cyano-3-methylbutan-2-yl]iminopropanoate?
The canonical SMILES for ethyl (2S)-2-cyano-3-[(2R)-2-cyano-3-methylbutan-2-yl]iminopropanoate is CCOC(=O)[C@H](C#N)/C=N/[C@@](C)(C#N)C(C)C.
What is the InChIKey of ethyl (2S)-2-cyano-3-[(2R)-2-cyano-3-methylbutan-2-yl]iminopropanoate?
The InChIKey is ZSEKBGCEGBRTTC-MAPUXQSFSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-5-17-11(16)10(6-13)7-15-12(4,8-14)9(2)3/h7,9-10H,5H2,1-4H3/b15-7+/t10-,12+/m1/s1.
What are the key properties of ethyl (2S)-2-cyano-3-[(2R)-2-cyano-3-methylbutan-2-yl]iminopropanoate?
ethyl (2S)-2-cyano-3-[(2R)-2-cyano-3-methylbutan-2-yl]iminopropanoate has a molecular weight of 235.29 g/mol, XLogP of 1.70, 5 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)-2-cyano-3-methylbutan-2-yl]iminopropanoate is sourced from PubChem (CID 8811906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).