dipropan-2-yl 2-(1-amino-2,2,2-trichloroethylidene)propanedioate

C11H16Cl3NO4 — CID 15556869

IUPACdipropan-2-yl 2-(1-amino-2,2,2-trichloroethylidene)propanedioate
SMILESCC(C)OC(=O)C(C(=O)OC(C)C)=C(N)C(Cl)(Cl)Cl
InChIInChI=1S/C11H16Cl3NO4/c1-5(2)18-9(16)7(8(15)11(12,13)14)10(17)19-6(3)4/h5-6H,15H2,1-4H3
InChIKeyDWGBKOQCSJWENM-UHFFFAOYSA-N
MW332.61 g/mol
LogP2.47
Rot. Bonds4

About dipropan-2-yl 2-(1-amino-2,2,2-trichloroethylidene)propanedioate

dipropan-2-yl 2-(1-amino-2,2,2-trichloroethylidene)propanedioate (PubChem CID 15556869) has the molecular formula C11H16Cl3NO4 and a molecular weight of 332.61 g/mol. Its IUPAC name is dipropan-2-yl 2-(1-amino-2,2,2-trichloroethylidene)propanedioate.

Molecular Properties

Compound Namedipropan-2-yl 2-(1-amino-2,2,2-trichloroethylidene)propanedioate
PubChem CID15556869
Molecular FormulaC11H16Cl3NO4
Molecular Weight332.61 g/mol
Exact Mass331.01
IUPAC Namedipropan-2-yl 2-(1-amino-2,2,2-trichloroethylidene)propanedioate
SMILESCC(C)OC(=O)C(C(=O)OC(C)C)=C(N)C(Cl)(Cl)Cl
InChIInChI=1S/C11H16Cl3NO4/c1-5(2)18-9(16)7(8(15)11(12,13)14)10(17)19-6(3)4/h5-6H,15H2,1-4H3
InChIKeyDWGBKOQCSJWENM-UHFFFAOYSA-N
XLogP2.47
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.61
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 2-(1-amino-2,2,2-trichloroethylidene)propanedioate?
The IUPAC name of dipropan-2-yl 2-(1-amino-2,2,2-trichloroethylidene)propanedioate (CID 15556869) is dipropan-2-yl 2-(1-amino-2,2,2-trichloroethylidene)propanedioate.
What is the SMILES notation for dipropan-2-yl 2-(1-amino-2,2,2-trichloroethylidene)propanedioate?
The canonical SMILES for dipropan-2-yl 2-(1-amino-2,2,2-trichloroethylidene)propanedioate is CC(C)OC(=O)C(C(=O)OC(C)C)=C(N)C(Cl)(Cl)Cl.
What is the InChIKey of dipropan-2-yl 2-(1-amino-2,2,2-trichloroethylidene)propanedioate?
The InChIKey is DWGBKOQCSJWENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16Cl3NO4/c1-5(2)18-9(16)7(8(15)11(12,13)14)10(17)19-6(3)4/h5-6H,15H2,1-4H3.
What are the key properties of dipropan-2-yl 2-(1-amino-2,2,2-trichloroethylidene)propanedioate?
dipropan-2-yl 2-(1-amino-2,2,2-trichloroethylidene)propanedioate has a molecular weight of 332.61 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 2-(1-amino-2,2,2-trichloroethylidene)propanedioate is sourced from PubChem (CID 15556869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).