ethyl (2R,3R,5R)-4,4-dicyano-3-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2-carboxylate

C20H19N3O2S — CID 132547612

IUPACethyl (2R,3R,5R)-4,4-dicyano-3-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1N[C@@H](c2cccs2)C(C#N)(C#N)[C@H]1c1ccc(C)cc1
InChIInChI=1S/C20H19N3O2S/c1-3-25-19(24)17-16(14-8-6-13(2)7-9-14)20(11-21,12-22)18(23-17)15-5-4-10-26-15/h4-10,16-18,23H,3H2,1-2H3/t16-,17+,18-/m0/s1
InChIKeyRGTUEBYHHOBBCU-KSZLIROESA-N
MW365.46 g/mol
LogP3.45
Rot. Bonds4

About ethyl (2R,3R,5R)-4,4-dicyano-3-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2-carboxylate

ethyl (2R,3R,5R)-4,4-dicyano-3-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2-carboxylate (PubChem CID 132547612) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is ethyl (2R,3R,5R)-4,4-dicyano-3-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R,5R)-4,4-dicyano-3-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2-carboxylate
PubChem CID132547612
Molecular FormulaC20H19N3O2S
Molecular Weight365.46 g/mol
Exact Mass365.12
IUPAC Nameethyl (2R,3R,5R)-4,4-dicyano-3-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1N[C@@H](c2cccs2)C(C#N)(C#N)[C@H]1c1ccc(C)cc1
InChIInChI=1S/C20H19N3O2S/c1-3-25-19(24)17-16(14-8-6-13(2)7-9-14)20(11-21,12-22)18(23-17)15-5-4-10-26-15/h4-10,16-18,23H,3H2,1-2H3/t16-,17+,18-/m0/s1
InChIKeyRGTUEBYHHOBBCU-KSZLIROESA-N
XLogP3.45
TPSA85.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R,5R)-4,4-dicyano-3-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2R,3R,5R)-4,4-dicyano-3-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2-carboxylate (CID 132547612) is ethyl (2R,3R,5R)-4,4-dicyano-3-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2R,3R,5R)-4,4-dicyano-3-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2R,3R,5R)-4,4-dicyano-3-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1N[C@@H](c2cccs2)C(C#N)(C#N)[C@H]1c1ccc(C)cc1.
What is the InChIKey of ethyl (2R,3R,5R)-4,4-dicyano-3-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2-carboxylate?
The InChIKey is RGTUEBYHHOBBCU-KSZLIROESA-N. The full InChI is InChI=1S/C20H19N3O2S/c1-3-25-19(24)17-16(14-8-6-13(2)7-9-14)20(11-21,12-22)18(23-17)15-5-4-10-26-15/h4-10,16-18,23H,3H2,1-2H3/t16-,17+,18-/m0/s1.
What are the key properties of ethyl (2R,3R,5R)-4,4-dicyano-3-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2-carboxylate?
ethyl (2R,3R,5R)-4,4-dicyano-3-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2-carboxylate has a molecular weight of 365.46 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R,5R)-4,4-dicyano-3-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2-carboxylate is sourced from PubChem (CID 132547612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).