ethyl (2R)-2-cyano-3-[(1R)-1-cyano-1-cyclopropylethyl]iminopropanoate

C12H15N3O2 — CID 8811937

IUPACethyl (2R)-2-cyano-3-[(1R)-1-cyano-1-cyclopropylethyl]iminopropanoate
SMILESCCOC(=O)[C@@H](C#N)/C=N/[C@@](C)(C#N)C1CC1
InChIInChI=1S/C12H15N3O2/c1-3-17-11(16)9(6-13)7-15-12(2,8-14)10-4-5-10/h7,9-10H,3-5H2,1-2H3/b15-7+/t9-,12-/m0/s1
InChIKeyHAYNFSHXPUVFPF-GEJXAPEDSA-N
MW233.27 g/mol
LogP1.45
Rot. Bonds5

About ethyl (2R)-2-cyano-3-[(1R)-1-cyano-1-cyclopropylethyl]iminopropanoate

ethyl (2R)-2-cyano-3-[(1R)-1-cyano-1-cyclopropylethyl]iminopropanoate (PubChem CID 8811937) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is ethyl (2R)-2-cyano-3-[(1R)-1-cyano-1-cyclopropylethyl]iminopropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-cyano-3-[(1R)-1-cyano-1-cyclopropylethyl]iminopropanoate
PubChem CID8811937
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Nameethyl (2R)-2-cyano-3-[(1R)-1-cyano-1-cyclopropylethyl]iminopropanoate
SMILESCCOC(=O)[C@@H](C#N)/C=N/[C@@](C)(C#N)C1CC1
InChIInChI=1S/C12H15N3O2/c1-3-17-11(16)9(6-13)7-15-12(2,8-14)10-4-5-10/h7,9-10H,3-5H2,1-2H3/b15-7+/t9-,12-/m0/s1
InChIKeyHAYNFSHXPUVFPF-GEJXAPEDSA-N
XLogP1.45
TPSA86.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.45
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 (2R)-2-cyano-3-(cyclopropylmethylimino)propanoate
CID 7176973
ethyl (2S)-2-cyano-3-[(2R)-2-cyano-3-methylbutan-2-yl]iminopropanoate
CID 8811906
ethyl (2S)-2-cyano-3-[(2S)-2-cyano-3-methylbutan-2-yl]iminopropanoate
CID 8811907
ethyl (2R)-2-cyano-3-(1-cyanocyclopentyl)iminopropanoate
CID 8811917

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-cyano-3-[(1R)-1-cyano-1-cyclopropylethyl]iminopropanoate?
The IUPAC name of ethyl (2R)-2-cyano-3-[(1R)-1-cyano-1-cyclopropylethyl]iminopropanoate (CID 8811937) is ethyl (2R)-2-cyano-3-[(1R)-1-cyano-1-cyclopropylethyl]iminopropanoate.
What is the SMILES notation for ethyl (2R)-2-cyano-3-[(1R)-1-cyano-1-cyclopropylethyl]iminopropanoate?
The canonical SMILES for ethyl (2R)-2-cyano-3-[(1R)-1-cyano-1-cyclopropylethyl]iminopropanoate is CCOC(=O)[C@@H](C#N)/C=N/[C@@](C)(C#N)C1CC1.
What is the InChIKey of ethyl (2R)-2-cyano-3-[(1R)-1-cyano-1-cyclopropylethyl]iminopropanoate?
The InChIKey is HAYNFSHXPUVFPF-GEJXAPEDSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-3-17-11(16)9(6-13)7-15-12(2,8-14)10-4-5-10/h7,9-10H,3-5H2,1-2H3/b15-7+/t9-,12-/m0/s1.
What are the key properties of ethyl (2R)-2-cyano-3-[(1R)-1-cyano-1-cyclopropylethyl]iminopropanoate?
ethyl (2R)-2-cyano-3-[(1R)-1-cyano-1-cyclopropylethyl]iminopropanoate has a molecular weight of 233.27 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-cyano-3-[(1R)-1-cyano-1-cyclopropylethyl]iminopropanoate is sourced from PubChem (CID 8811937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).