methyl (2S,4S,5R)-4-methyl-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylate

C15H23NO2S — CID 134963861

IUPACmethyl (2S,4S,5R)-4-methyl-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(CC(C)C)C[C@H](C)[C@H](c2cccs2)N1
InChIInChI=1S/C15H23NO2S/c1-10(2)8-15(14(17)18-4)9-11(3)13(16-15)12-6-5-7-19-12/h5-7,10-11,13,16H,8-9H2,1-4H3/t11-,13+,15-/m0/s1
InChIKeyJJRYPWXPFNVWRL-LNSITVRQSA-N
MW281.42 g/mol
LogP3.38
Rot. Bonds4

About methyl (2S,4S,5R)-4-methyl-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylate

methyl (2S,4S,5R)-4-methyl-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylate (PubChem CID 134963861) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is methyl (2S,4S,5R)-4-methyl-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,5R)-4-methyl-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylate
PubChem CID134963861
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Namemethyl (2S,4S,5R)-4-methyl-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(CC(C)C)C[C@H](C)[C@H](c2cccs2)N1
InChIInChI=1S/C15H23NO2S/c1-10(2)8-15(14(17)18-4)9-11(3)13(16-15)12-6-5-7-19-12/h5-7,10-11,13,16H,8-9H2,1-4H3/t11-,13+,15-/m0/s1
InChIKeyJJRYPWXPFNVWRL-LNSITVRQSA-N
XLogP3.38
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,5R)-4-methyl-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S,5R)-4-methyl-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylate (CID 134963861) is methyl (2S,4S,5R)-4-methyl-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S,5R)-4-methyl-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S,5R)-4-methyl-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylate is COC(=O)[C@]1(CC(C)C)C[C@H](C)[C@H](c2cccs2)N1.
What is the InChIKey of methyl (2S,4S,5R)-4-methyl-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylate?
The InChIKey is JJRYPWXPFNVWRL-LNSITVRQSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-10(2)8-15(14(17)18-4)9-11(3)13(16-15)12-6-5-7-19-12/h5-7,10-11,13,16H,8-9H2,1-4H3/t11-,13+,15-/m0/s1.
What are the key properties of methyl (2S,4S,5R)-4-methyl-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylate?
methyl (2S,4S,5R)-4-methyl-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylate has a molecular weight of 281.42 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,5R)-4-methyl-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylate is sourced from PubChem (CID 134963861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).