2,2,2-trichloroethyl 2-cyano-3-oxo-3-(propan-2-ylamino)propanoate

C9H11Cl3N2O3 — CID 101340863

IUPAC2,2,2-trichloroethyl 2-cyano-3-oxo-3-(propan-2-ylamino)propanoate
SMILESCC(C)NC(=O)C(C#N)C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C9H11Cl3N2O3/c1-5(2)14-7(15)6(3-13)8(16)17-4-9(10,11)12/h5-6H,4H2,1-2H3,(H,14,15)
InChIKeyQMGAPWHZBYJJCP-UHFFFAOYSA-N
MW301.56 g/mol
LogP1.56
Rot. Bonds4

About 2,2,2-trichloroethyl 2-cyano-3-oxo-3-(propan-2-ylamino)propanoate

2,2,2-trichloroethyl 2-cyano-3-oxo-3-(propan-2-ylamino)propanoate (PubChem CID 101340863) has the molecular formula C9H11Cl3N2O3 and a molecular weight of 301.56 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 2-cyano-3-oxo-3-(propan-2-ylamino)propanoate.

Molecular Properties

Compound Name2,2,2-trichloroethyl 2-cyano-3-oxo-3-(propan-2-ylamino)propanoate
PubChem CID101340863
Molecular FormulaC9H11Cl3N2O3
Molecular Weight301.56 g/mol
Exact Mass299.98
IUPAC Name2,2,2-trichloroethyl 2-cyano-3-oxo-3-(propan-2-ylamino)propanoate
SMILESCC(C)NC(=O)C(C#N)C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C9H11Cl3N2O3/c1-5(2)14-7(15)6(3-13)8(16)17-4-9(10,11)12/h5-6H,4H2,1-2H3,(H,14,15)
InChIKeyQMGAPWHZBYJJCP-UHFFFAOYSA-N
XLogP1.56
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.56
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trichloroethyl (2S)-2-aminopropanoate
CID 10900160
methyl (2S)-2-(2,2,2-trichloroethoxycarbonylamino)propanoate
CID 15658634
2-bromo-2-cyano-N-propan-2-ylacetamide
CID 82045516
(2S)-3-[(2R)-1-butanoylpyrrolidin-2-yl]-2-cyano-3-oxo-N-propan-2-ylpropanamide
CID 98389970
(2S,4S)-2-cyano-4-methyl-3-oxo-N-propan-2-yl-5-thiophen-2-ylpentanamide
CID 98200944
1-cyano-N-propan-2-ylformamide
CID 55288029
2,3-diamino-N-propan-2-ylpropanamide
CID 166956225
1-O-methyl 3-O-(2,2,2-trichloroethyl) 2-[amino(iodo)methyl]propanedioate
CID 174897548
ethane;2,2,2-trichloroethyl acetate
CID 143703909
2-methylpropyl 2-cyclohexyl-2-(2,2,2-trichloroethoxycarbonylamino)acetate
CID 91741037
(E,2R)-5-(2-chlorophenyl)-2-cyano-3-oxo-N-propan-2-ylhex-4-enamide
CID 98510073
1-O-ethyl 3-O-(2,2,2-trichloroethyl) 2-fluoropropanedioate
CID 10564796

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 2-cyano-3-oxo-3-(propan-2-ylamino)propanoate?
The IUPAC name of 2,2,2-trichloroethyl 2-cyano-3-oxo-3-(propan-2-ylamino)propanoate (CID 101340863) is 2,2,2-trichloroethyl 2-cyano-3-oxo-3-(propan-2-ylamino)propanoate.
What is the SMILES notation for 2,2,2-trichloroethyl 2-cyano-3-oxo-3-(propan-2-ylamino)propanoate?
The canonical SMILES for 2,2,2-trichloroethyl 2-cyano-3-oxo-3-(propan-2-ylamino)propanoate is CC(C)NC(=O)C(C#N)C(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl 2-cyano-3-oxo-3-(propan-2-ylamino)propanoate?
The InChIKey is QMGAPWHZBYJJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl3N2O3/c1-5(2)14-7(15)6(3-13)8(16)17-4-9(10,11)12/h5-6H,4H2,1-2H3,(H,14,15).
What are the key properties of 2,2,2-trichloroethyl 2-cyano-3-oxo-3-(propan-2-ylamino)propanoate?
2,2,2-trichloroethyl 2-cyano-3-oxo-3-(propan-2-ylamino)propanoate has a molecular weight of 301.56 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl 2-cyano-3-oxo-3-(propan-2-ylamino)propanoate is sourced from PubChem (CID 101340863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).