ethyl 3-[cyano-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

C11H18N2O4 — CID 139382790

IUPACethyl 3-[cyano-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCCOC(=O)CCN(C#N)C(=O)OC(C)(C)C
InChIInChI=1S/C11H18N2O4/c1-5-16-9(14)6-7-13(8-12)10(15)17-11(2,3)4/h5-7H2,1-4H3
InChIKeyIBUJYGBRTFINCF-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.66
Rot. Bonds4

About ethyl 3-[cyano-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

ethyl 3-[cyano-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (PubChem CID 139382790) has the molecular formula C11H18N2O4 and a molecular weight of 242.27 g/mol. Its IUPAC name is ethyl 3-[cyano-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[cyano-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
PubChem CID139382790
Molecular FormulaC11H18N2O4
Molecular Weight242.27 g/mol
Exact Mass242.13
IUPAC Nameethyl 3-[cyano-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCCOC(=O)CCN(C#N)C(=O)OC(C)(C)C
InChIInChI=1S/C11H18N2O4/c1-5-16-9(14)6-7-13(8-12)10(15)17-11(2,3)4/h5-7H2,1-4H3
InChIKeyIBUJYGBRTFINCF-UHFFFAOYSA-N
XLogP1.66
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

Analyze ethyl 3-[cyano-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[cyano-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The IUPAC name of ethyl 3-[cyano-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (CID 139382790) is ethyl 3-[cyano-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[cyano-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The canonical SMILES for ethyl 3-[cyano-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is CCOC(=O)CCN(C#N)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl 3-[cyano-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The InChIKey is IBUJYGBRTFINCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4/c1-5-16-9(14)6-7-13(8-12)10(15)17-11(2,3)4/h5-7H2,1-4H3.
What are the key properties of ethyl 3-[cyano-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
ethyl 3-[cyano-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate has a molecular weight of 242.27 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[cyano-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is sourced from PubChem (CID 139382790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).