ethyl (2S)-2-cyano-3-cyclopentyliminopropanoate

C11H16N2O2 — CID 8811384

IUPACethyl (2S)-2-cyano-3-cyclopentyliminopropanoate
SMILESCCOC(=O)[C@H](C#N)/C=N/C1CCCC1
InChIInChI=1S/C11H16N2O2/c1-2-15-11(14)9(7-12)8-13-10-5-3-4-6-10/h8-10H,2-6H2,1H3/b13-8+/t9-/m1/s1
InChIKeyWBAVSHCSAGDETH-TVNQGELYSA-N
MW208.26 g/mol
LogP1.70
Rot. Bonds4

About ethyl (2S)-2-cyano-3-cyclopentyliminopropanoate

ethyl (2S)-2-cyano-3-cyclopentyliminopropanoate (PubChem CID 8811384) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is ethyl (2S)-2-cyano-3-cyclopentyliminopropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-cyano-3-cyclopentyliminopropanoate
PubChem CID8811384
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Nameethyl (2S)-2-cyano-3-cyclopentyliminopropanoate
SMILESCCOC(=O)[C@H](C#N)/C=N/C1CCCC1
InChIInChI=1S/C11H16N2O2/c1-2-15-11(14)9(7-12)8-13-10-5-3-4-6-10/h8-10H,2-6H2,1H3/b13-8+/t9-/m1/s1
InChIKeyWBAVSHCSAGDETH-TVNQGELYSA-N
XLogP1.70
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.70
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

Ethyl 2-cyano-3-decyliminopropanoate
CID 91179339
ethyl (2S)-2-cyano-3-cycloheptyliminopropanoate
CID 8811460
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 (2R)-2-cyano-3-(1-cyanocyclopentyl)iminopropanoate
CID 8811917

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-cyano-3-cyclopentyliminopropanoate?
The IUPAC name of ethyl (2S)-2-cyano-3-cyclopentyliminopropanoate (CID 8811384) is ethyl (2S)-2-cyano-3-cyclopentyliminopropanoate.
What is the SMILES notation for ethyl (2S)-2-cyano-3-cyclopentyliminopropanoate?
The canonical SMILES for ethyl (2S)-2-cyano-3-cyclopentyliminopropanoate is CCOC(=O)[C@H](C#N)/C=N/C1CCCC1.
What is the InChIKey of ethyl (2S)-2-cyano-3-cyclopentyliminopropanoate?
The InChIKey is WBAVSHCSAGDETH-TVNQGELYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-2-15-11(14)9(7-12)8-13-10-5-3-4-6-10/h8-10H,2-6H2,1H3/b13-8+/t9-/m1/s1.
What are the key properties of ethyl (2S)-2-cyano-3-cyclopentyliminopropanoate?
ethyl (2S)-2-cyano-3-cyclopentyliminopropanoate has a molecular weight of 208.26 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-cyano-3-cyclopentyliminopropanoate is sourced from PubChem (CID 8811384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).