ethyl (2R)-2-cyano-3-(cyclopropylmethylimino)propanoate

C10H14N2O2 — CID 7176973

IUPACethyl (2R)-2-cyano-3-(cyclopropylmethylimino)propanoate
SMILESCCOC(=O)[C@@H](C#N)/C=N/CC1CC1
InChIInChI=1S/C10H14N2O2/c1-2-14-10(13)9(5-11)7-12-6-8-3-4-8/h7-9H,2-4,6H2,1H3/b12-7+/t9-/m0/s1
InChIKeyGFDLLFRXXSDTGG-SZUMLMDFSA-N
MW194.23 g/mol
LogP1.17
Rot. Bonds5

About ethyl (2R)-2-cyano-3-(cyclopropylmethylimino)propanoate

ethyl (2R)-2-cyano-3-(cyclopropylmethylimino)propanoate (PubChem CID 7176973) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is ethyl (2R)-2-cyano-3-(cyclopropylmethylimino)propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-cyano-3-(cyclopropylmethylimino)propanoate
PubChem CID7176973
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Nameethyl (2R)-2-cyano-3-(cyclopropylmethylimino)propanoate
SMILESCCOC(=O)[C@@H](C#N)/C=N/CC1CC1
InChIInChI=1S/C10H14N2O2/c1-2-14-10(13)9(5-11)7-12-6-8-3-4-8/h7-9H,2-4,6H2,1H3/b12-7+/t9-/m0/s1
InChIKeyGFDLLFRXXSDTGG-SZUMLMDFSA-N
XLogP1.17
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.17
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

2-Methylpropyl 2-cyano-3-iminopropanoate
CID 54119748
Ethyl 3-butylimino-2-methylpropanoate
CID 57183521
Ethyl 2-(butyliminomethyl)-3-cyanoiminopropanoate
CID 90830124
Ethyl 2-cyano-3-(cyanomethylimino)propanoate
CID 123269444
Ethyl 2-(2,2-dicyanoethylideneamino)acetate
CID 7018201
ethyl (2S)-2-cyano-3-(2-methoxy-2-oxoethyl)iminopropanoate
CID 8811431
ethyl (2R)-2-cyano-3-[(1R)-1-cyano-1-cyclopropylethyl]iminopropanoate
CID 8811937

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-cyano-3-(cyclopropylmethylimino)propanoate?
The IUPAC name of ethyl (2R)-2-cyano-3-(cyclopropylmethylimino)propanoate (CID 7176973) is ethyl (2R)-2-cyano-3-(cyclopropylmethylimino)propanoate.
What is the SMILES notation for ethyl (2R)-2-cyano-3-(cyclopropylmethylimino)propanoate?
The canonical SMILES for ethyl (2R)-2-cyano-3-(cyclopropylmethylimino)propanoate is CCOC(=O)[C@@H](C#N)/C=N/CC1CC1.
What is the InChIKey of ethyl (2R)-2-cyano-3-(cyclopropylmethylimino)propanoate?
The InChIKey is GFDLLFRXXSDTGG-SZUMLMDFSA-N. The full InChI is InChI=1S/C10H14N2O2/c1-2-14-10(13)9(5-11)7-12-6-8-3-4-8/h7-9H,2-4,6H2,1H3/b12-7+/t9-/m0/s1.
What are the key properties of ethyl (2R)-2-cyano-3-(cyclopropylmethylimino)propanoate?
ethyl (2R)-2-cyano-3-(cyclopropylmethylimino)propanoate has a molecular weight of 194.23 g/mol, XLogP of 1.17, 5 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-(cyclopropylmethylimino)propanoate is sourced from PubChem (CID 7176973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).