ethyl (2S)-2-cyano-3-(2-methoxy-2-oxoethyl)iminopropanoate

C9H12N2O4 — CID 8811431

IUPACethyl (2S)-2-cyano-3-(2-methoxy-2-oxoethyl)iminopropanoate
SMILESCCOC(=O)[C@H](C#N)/C=N/CC(=O)OC
InChIInChI=1S/C9H12N2O4/c1-3-15-9(13)7(4-10)5-11-6-8(12)14-2/h5,7H,3,6H2,1-2H3/b11-5+/t7-/m1/s1
InChIKeyIHPLXRKYPKRWBY-IGCGCMMHSA-N
MW212.20 g/mol
LogP-0.07
Rot. Bonds5

About ethyl (2S)-2-cyano-3-(2-methoxy-2-oxoethyl)iminopropanoate

ethyl (2S)-2-cyano-3-(2-methoxy-2-oxoethyl)iminopropanoate (PubChem CID 8811431) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is ethyl (2S)-2-cyano-3-(2-methoxy-2-oxoethyl)iminopropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-cyano-3-(2-methoxy-2-oxoethyl)iminopropanoate
PubChem CID8811431
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Nameethyl (2S)-2-cyano-3-(2-methoxy-2-oxoethyl)iminopropanoate
SMILESCCOC(=O)[C@H](C#N)/C=N/CC(=O)OC
InChIInChI=1S/C9H12N2O4/c1-3-15-9(13)7(4-10)5-11-6-8(12)14-2/h5,7H,3,6H2,1-2H3/b11-5+/t7-/m1/s1
InChIKeyIHPLXRKYPKRWBY-IGCGCMMHSA-N
XLogP-0.07
TPSA88.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 5-0.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-cyano-3-(2-methoxy-2-oxoethyl)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 2-(2-methylpropylideneamino)acetate
CID 20221994
Ethyl 2-(2-cyanoethylideneamino)acetate
CID 53811266
Diethyl 2-(2-cyanopropylideneamino)propanedioate
CID 90879862
Ethyl 2-cyano-3-(cyanomethylimino)propanoate
CID 123269444
2,2-Dicyanoethylidene-(2-ethoxy-2-oxoethyl)azanium
CID 7018200
Ethyl 2-(2,2-dicyanoethylideneamino)acetate
CID 7018201
ethyl (2R)-2-cyano-3-(cyclopropylmethylimino)propanoate
CID 7176973
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)-1-methoxy-1-oxopropan-2-yl]iminopropanoate
CID 8811904

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-cyano-3-(2-methoxy-2-oxoethyl)iminopropanoate?
The IUPAC name of ethyl (2S)-2-cyano-3-(2-methoxy-2-oxoethyl)iminopropanoate (CID 8811431) is ethyl (2S)-2-cyano-3-(2-methoxy-2-oxoethyl)iminopropanoate.
What is the SMILES notation for ethyl (2S)-2-cyano-3-(2-methoxy-2-oxoethyl)iminopropanoate?
The canonical SMILES for ethyl (2S)-2-cyano-3-(2-methoxy-2-oxoethyl)iminopropanoate is CCOC(=O)[C@H](C#N)/C=N/CC(=O)OC.
What is the InChIKey of ethyl (2S)-2-cyano-3-(2-methoxy-2-oxoethyl)iminopropanoate?
The InChIKey is IHPLXRKYPKRWBY-IGCGCMMHSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-3-15-9(13)7(4-10)5-11-6-8(12)14-2/h5,7H,3,6H2,1-2H3/b11-5+/t7-/m1/s1.
What are the key properties of ethyl (2S)-2-cyano-3-(2-methoxy-2-oxoethyl)iminopropanoate?
ethyl (2S)-2-cyano-3-(2-methoxy-2-oxoethyl)iminopropanoate has a molecular weight of 212.20 g/mol, XLogP of -0.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-cyano-3-(2-methoxy-2-oxoethyl)iminopropanoate is sourced from PubChem (CID 8811431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).