ethyl (2R)-2-cyano-3-(1-cyanocyclopentyl)iminopropanoate

C12H15N3O2 — CID 8811917

IUPACethyl (2R)-2-cyano-3-(1-cyanocyclopentyl)iminopropanoate
SMILESCCOC(=O)[C@@H](C#N)/C=N/C1(C#N)CCCC1
InChIInChI=1S/C12H15N3O2/c1-2-17-11(16)10(7-13)8-15-12(9-14)5-3-4-6-12/h8,10H,2-6H2,1H3/b15-8+/t10-/m0/s1
InChIKeyOODPJPFAVUZZMN-CYANDVJASA-N
MW233.27 g/mol
LogP1.60
Rot. Bonds4

About ethyl (2R)-2-cyano-3-(1-cyanocyclopentyl)iminopropanoate

ethyl (2R)-2-cyano-3-(1-cyanocyclopentyl)iminopropanoate (PubChem CID 8811917) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is ethyl (2R)-2-cyano-3-(1-cyanocyclopentyl)iminopropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-cyano-3-(1-cyanocyclopentyl)iminopropanoate
PubChem CID8811917
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Nameethyl (2R)-2-cyano-3-(1-cyanocyclopentyl)iminopropanoate
SMILESCCOC(=O)[C@@H](C#N)/C=N/C1(C#N)CCCC1
InChIInChI=1S/C12H15N3O2/c1-2-17-11(16)10(7-13)8-15-12(9-14)5-3-4-6-12/h8,10H,2-6H2,1H3/b15-8+/t10-/m0/s1
InChIKeyOODPJPFAVUZZMN-CYANDVJASA-N
XLogP1.60
TPSA86.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (2R)-2-cyano-3-(1-cyanocyclopentyl)iminopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2S)-2-cyano-3-cyclopentyliminopropanoate
CID 8811384
ethyl (2R)-2-cyano-3-[(1R)-1-cyano-1-cyclopropylethyl]iminopropanoate
CID 8811937
ethyl (2S)-2-cyano-3-(1-cyanocyclohexyl)iminopropanoate
CID 8812411

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-cyano-3-(1-cyanocyclopentyl)iminopropanoate?
The IUPAC name of ethyl (2R)-2-cyano-3-(1-cyanocyclopentyl)iminopropanoate (CID 8811917) is ethyl (2R)-2-cyano-3-(1-cyanocyclopentyl)iminopropanoate.
What is the SMILES notation for ethyl (2R)-2-cyano-3-(1-cyanocyclopentyl)iminopropanoate?
The canonical SMILES for ethyl (2R)-2-cyano-3-(1-cyanocyclopentyl)iminopropanoate is CCOC(=O)[C@@H](C#N)/C=N/C1(C#N)CCCC1.
What is the InChIKey of ethyl (2R)-2-cyano-3-(1-cyanocyclopentyl)iminopropanoate?
The InChIKey is OODPJPFAVUZZMN-CYANDVJASA-N. The full InChI is InChI=1S/C12H15N3O2/c1-2-17-11(16)10(7-13)8-15-12(9-14)5-3-4-6-12/h8,10H,2-6H2,1H3/b15-8+/t10-/m0/s1.
What are the key properties of ethyl (2R)-2-cyano-3-(1-cyanocyclopentyl)iminopropanoate?
ethyl (2R)-2-cyano-3-(1-cyanocyclopentyl)iminopropanoate has a molecular weight of 233.27 g/mol, XLogP of 1.60, 4 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-(1-cyanocyclopentyl)iminopropanoate is sourced from PubChem (CID 8811917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).