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

C19H17N3O2S — CID 135026539

IUPACmethyl (2R,3R,5S)-4,4-dicyano-5-(4-methylphenyl)-3-thiophen-2-ylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1N[C@@H](c2ccc(C)cc2)C(C#N)(C#N)[C@H]1c1cccs1
InChIInChI=1S/C19H17N3O2S/c1-12-5-7-13(8-6-12)17-19(10-20,11-21)15(14-4-3-9-25-14)16(22-17)18(23)24-2/h3-9,15-17,22H,1-2H3/t15-,16+,17-/m0/s1
InChIKeyDLPUQHBGZNJVEY-BBWFWOEESA-N
MW351.43 g/mol
LogP3.06
Rot. Bonds3

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

methyl (2R,3R,5S)-4,4-dicyano-5-(4-methylphenyl)-3-thiophen-2-ylpyrrolidine-2-carboxylate (PubChem CID 135026539) has the molecular formula C19H17N3O2S and a molecular weight of 351.43 g/mol. Its IUPAC name is methyl (2R,3R,5S)-4,4-dicyano-5-(4-methylphenyl)-3-thiophen-2-ylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,5S)-4,4-dicyano-5-(4-methylphenyl)-3-thiophen-2-ylpyrrolidine-2-carboxylate
PubChem CID135026539
Molecular FormulaC19H17N3O2S
Molecular Weight351.43 g/mol
Exact Mass351.10
IUPAC Namemethyl (2R,3R,5S)-4,4-dicyano-5-(4-methylphenyl)-3-thiophen-2-ylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1N[C@@H](c2ccc(C)cc2)C(C#N)(C#N)[C@H]1c1cccs1
InChIInChI=1S/C19H17N3O2S/c1-12-5-7-13(8-6-12)17-19(10-20,11-21)15(14-4-3-9-25-14)16(22-17)18(23)24-2/h3-9,15-17,22H,1-2H3/t15-,16+,17-/m0/s1
InChIKeyDLPUQHBGZNJVEY-BBWFWOEESA-N
XLogP3.06
TPSA85.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2R,3R,5S)-4,4-dicyano-5-(4-methylphenyl)-3-thiophen-2-ylpyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,5S)-4,4-dicyano-5-(4-methylphenyl)-3-thiophen-2-ylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,3R,5S)-4,4-dicyano-5-(4-methylphenyl)-3-thiophen-2-ylpyrrolidine-2-carboxylate (CID 135026539) is methyl (2R,3R,5S)-4,4-dicyano-5-(4-methylphenyl)-3-thiophen-2-ylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,3R,5S)-4,4-dicyano-5-(4-methylphenyl)-3-thiophen-2-ylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,3R,5S)-4,4-dicyano-5-(4-methylphenyl)-3-thiophen-2-ylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1N[C@@H](c2ccc(C)cc2)C(C#N)(C#N)[C@H]1c1cccs1.
What is the InChIKey of methyl (2R,3R,5S)-4,4-dicyano-5-(4-methylphenyl)-3-thiophen-2-ylpyrrolidine-2-carboxylate?
The InChIKey is DLPUQHBGZNJVEY-BBWFWOEESA-N. The full InChI is InChI=1S/C19H17N3O2S/c1-12-5-7-13(8-6-12)17-19(10-20,11-21)15(14-4-3-9-25-14)16(22-17)18(23)24-2/h3-9,15-17,22H,1-2H3/t15-,16+,17-/m0/s1.
What are the key properties of methyl (2R,3R,5S)-4,4-dicyano-5-(4-methylphenyl)-3-thiophen-2-ylpyrrolidine-2-carboxylate?
methyl (2R,3R,5S)-4,4-dicyano-5-(4-methylphenyl)-3-thiophen-2-ylpyrrolidine-2-carboxylate has a molecular weight of 351.43 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,5S)-4,4-dicyano-5-(4-methylphenyl)-3-thiophen-2-ylpyrrolidine-2-carboxylate is sourced from PubChem (CID 135026539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).