ethyl (3E)-3-[3-(3-chlorophenyl)prop-2-ynylidene]-2,2-dimethylpyrrolidine-1-carboxylate

C18H20ClNO2 — CID 137386249

IUPACethyl (3E)-3-[3-(3-chlorophenyl)prop-2-ynylidene]-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CC/C(=C\C#Cc2cccc(Cl)c2)C1(C)C
InChIInChI=1S/C18H20ClNO2/c1-4-22-17(21)20-12-11-15(18(20,2)3)9-5-7-14-8-6-10-16(19)13-14/h6,8-10,13H,4,11-12H2,1-3H3/b15-9+
InChIKeyXEMZRRSSGCTGDP-OQLLNIDSSA-N
MW317.82 g/mol
LogP4.26
Rot. Bonds1

About ethyl (3E)-3-[3-(3-chlorophenyl)prop-2-ynylidene]-2,2-dimethylpyrrolidine-1-carboxylate

ethyl (3E)-3-[3-(3-chlorophenyl)prop-2-ynylidene]-2,2-dimethylpyrrolidine-1-carboxylate (PubChem CID 137386249) has the molecular formula C18H20ClNO2 and a molecular weight of 317.82 g/mol. Its IUPAC name is ethyl (3E)-3-[3-(3-chlorophenyl)prop-2-ynylidene]-2,2-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (3E)-3-[3-(3-chlorophenyl)prop-2-ynylidene]-2,2-dimethylpyrrolidine-1-carboxylate
PubChem CID137386249
Molecular FormulaC18H20ClNO2
Molecular Weight317.82 g/mol
Exact Mass317.12
IUPAC Nameethyl (3E)-3-[3-(3-chlorophenyl)prop-2-ynylidene]-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CC/C(=C\C#Cc2cccc(Cl)c2)C1(C)C
InChIInChI=1S/C18H20ClNO2/c1-4-22-17(21)20-12-11-15(18(20,2)3)9-5-7-14-8-6-10-16(19)13-14/h6,8-10,13H,4,11-12H2,1-3H3/b15-9+
InChIKeyXEMZRRSSGCTGDP-OQLLNIDSSA-N
XLogP4.26
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3E)-3-[3-(3-chlorophenyl)prop-2-ynylidene]-2,2-dimethylpyrrolidine-1-carboxylate?
The IUPAC name of ethyl (3E)-3-[3-(3-chlorophenyl)prop-2-ynylidene]-2,2-dimethylpyrrolidine-1-carboxylate (CID 137386249) is ethyl (3E)-3-[3-(3-chlorophenyl)prop-2-ynylidene]-2,2-dimethylpyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl (3E)-3-[3-(3-chlorophenyl)prop-2-ynylidene]-2,2-dimethylpyrrolidine-1-carboxylate?
The canonical SMILES for ethyl (3E)-3-[3-(3-chlorophenyl)prop-2-ynylidene]-2,2-dimethylpyrrolidine-1-carboxylate is CCOC(=O)N1CC/C(=C\C#Cc2cccc(Cl)c2)C1(C)C.
What is the InChIKey of ethyl (3E)-3-[3-(3-chlorophenyl)prop-2-ynylidene]-2,2-dimethylpyrrolidine-1-carboxylate?
The InChIKey is XEMZRRSSGCTGDP-OQLLNIDSSA-N. The full InChI is InChI=1S/C18H20ClNO2/c1-4-22-17(21)20-12-11-15(18(20,2)3)9-5-7-14-8-6-10-16(19)13-14/h6,8-10,13H,4,11-12H2,1-3H3/b15-9+.
What are the key properties of ethyl (3E)-3-[3-(3-chlorophenyl)prop-2-ynylidene]-2,2-dimethylpyrrolidine-1-carboxylate?
ethyl (3E)-3-[3-(3-chlorophenyl)prop-2-ynylidene]-2,2-dimethylpyrrolidine-1-carboxylate has a molecular weight of 317.82 g/mol, XLogP of 4.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3E)-3-[3-(3-chlorophenyl)prop-2-ynylidene]-2,2-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 137386249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).