dimethyl 3-[(Z)-C-cyano-N-[4-(trifluoromethyl)anilino]carbonimidoyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate

C20H17F3N4O4 — CID 177387428

IUPACdimethyl 3-[(Z)-C-cyano-N-[4-(trifluoromethyl)anilino]carbonimidoyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c(/C(C#N)=N/Nc2ccc(C(F)(F)F)cc2)n2c1CCC2
InChIInChI=1S/C20H17F3N4O4/c1-30-18(28)15-14-4-3-9-27(14)17(16(15)19(29)31-2)13(10-24)26-25-12-7-5-11(6-8-12)20(21,22)23/h5-8,25H,3-4,9H2,1-2H3/b26-13+
InChIKeyQZBQIZRXWKGGKP-LGJNPRDNSA-N
MW434.37 g/mol
LogP3.37
Rot. Bonds5

About dimethyl 3-[(Z)-C-cyano-N-[4-(trifluoromethyl)anilino]carbonimidoyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate

dimethyl 3-[(Z)-C-cyano-N-[4-(trifluoromethyl)anilino]carbonimidoyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate (PubChem CID 177387428) has the molecular formula C20H17F3N4O4 and a molecular weight of 434.37 g/mol. Its IUPAC name is dimethyl 3-[(Z)-C-cyano-N-[4-(trifluoromethyl)anilino]carbonimidoyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[(Z)-C-cyano-N-[4-(trifluoromethyl)anilino]carbonimidoyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate
PubChem CID177387428
Molecular FormulaC20H17F3N4O4
Molecular Weight434.37 g/mol
Exact Mass434.12
IUPAC Namedimethyl 3-[(Z)-C-cyano-N-[4-(trifluoromethyl)anilino]carbonimidoyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c(/C(C#N)=N/Nc2ccc(C(F)(F)F)cc2)n2c1CCC2
InChIInChI=1S/C20H17F3N4O4/c1-30-18(28)15-14-4-3-9-27(14)17(16(15)19(29)31-2)13(10-24)26-25-12-7-5-11(6-8-12)20(21,22)23/h5-8,25H,3-4,9H2,1-2H3/b26-13+
InChIKeyQZBQIZRXWKGGKP-LGJNPRDNSA-N
XLogP3.37
TPSA105.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[(Z)-C-cyano-N-[4-(trifluoromethyl)anilino]carbonimidoyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate?
The IUPAC name of dimethyl 3-[(Z)-C-cyano-N-[4-(trifluoromethyl)anilino]carbonimidoyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate (CID 177387428) is dimethyl 3-[(Z)-C-cyano-N-[4-(trifluoromethyl)anilino]carbonimidoyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-[(Z)-C-cyano-N-[4-(trifluoromethyl)anilino]carbonimidoyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3-[(Z)-C-cyano-N-[4-(trifluoromethyl)anilino]carbonimidoyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate is COC(=O)c1c(C(=O)OC)c(/C(C#N)=N/Nc2ccc(C(F)(F)F)cc2)n2c1CCC2.
What is the InChIKey of dimethyl 3-[(Z)-C-cyano-N-[4-(trifluoromethyl)anilino]carbonimidoyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate?
The InChIKey is QZBQIZRXWKGGKP-LGJNPRDNSA-N. The full InChI is InChI=1S/C20H17F3N4O4/c1-30-18(28)15-14-4-3-9-27(14)17(16(15)19(29)31-2)13(10-24)26-25-12-7-5-11(6-8-12)20(21,22)23/h5-8,25H,3-4,9H2,1-2H3/b26-13+.
What are the key properties of dimethyl 3-[(Z)-C-cyano-N-[4-(trifluoromethyl)anilino]carbonimidoyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate?
dimethyl 3-[(Z)-C-cyano-N-[4-(trifluoromethyl)anilino]carbonimidoyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate has a molecular weight of 434.37 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[(Z)-C-cyano-N-[4-(trifluoromethyl)anilino]carbonimidoyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate is sourced from PubChem (CID 177387428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).