tert-butyl (2S,4R)-2-(dimethylcarbamothioyl)-4-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]pyrrolidine-1-carboxylate

C21H38N2O6S — CID 171649437

IUPACtert-butyl (2S,4R)-2-(dimethylcarbamothioyl)-4-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]pyrrolidine-1-carboxylate
SMILESCN(C)C(=S)[C@@H]1C[C@@H](OCCOCCOC2CCCCO2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H38N2O6S/c1-21(2,3)29-20(24)23-15-16(14-17(23)19(30)22(4)5)26-12-10-25-11-13-28-18-8-6-7-9-27-18/h16-18H,6-15H2,1-5H3/t16-,17+,18?/m1/s1
InChIKeyOILZIEALLSTWDU-DVKDBIPTSA-N
MW446.61 g/mol
LogP2.83
Rot. Bonds9

About tert-butyl (2S,4R)-2-(dimethylcarbamothioyl)-4-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-(dimethylcarbamothioyl)-4-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]pyrrolidine-1-carboxylate (PubChem CID 171649437) has the molecular formula C21H38N2O6S and a molecular weight of 446.61 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-(dimethylcarbamothioyl)-4-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-(dimethylcarbamothioyl)-4-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]pyrrolidine-1-carboxylate
PubChem CID171649437
Molecular FormulaC21H38N2O6S
Molecular Weight446.61 g/mol
Exact Mass446.25
IUPAC Nametert-butyl (2S,4R)-2-(dimethylcarbamothioyl)-4-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]pyrrolidine-1-carboxylate
SMILESCN(C)C(=S)[C@@H]1C[C@@H](OCCOCCOC2CCCCO2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H38N2O6S/c1-21(2,3)29-20(24)23-15-16(14-17(23)19(30)22(4)5)26-12-10-25-11-13-28-18-8-6-7-9-27-18/h16-18H,6-15H2,1-5H3/t16-,17+,18?/m1/s1
InChIKeyOILZIEALLSTWDU-DVKDBIPTSA-N
XLogP2.83
TPSA69.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.61
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-(dimethylcarbamothioyl)-4-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-(dimethylcarbamothioyl)-4-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]pyrrolidine-1-carboxylate (CID 171649437) is tert-butyl (2S,4R)-2-(dimethylcarbamothioyl)-4-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-(dimethylcarbamothioyl)-4-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-(dimethylcarbamothioyl)-4-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]pyrrolidine-1-carboxylate is CN(C)C(=S)[C@@H]1C[C@@H](OCCOCCOC2CCCCO2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4R)-2-(dimethylcarbamothioyl)-4-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]pyrrolidine-1-carboxylate?
The InChIKey is OILZIEALLSTWDU-DVKDBIPTSA-N. The full InChI is InChI=1S/C21H38N2O6S/c1-21(2,3)29-20(24)23-15-16(14-17(23)19(30)22(4)5)26-12-10-25-11-13-28-18-8-6-7-9-27-18/h16-18H,6-15H2,1-5H3/t16-,17+,18?/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-(dimethylcarbamothioyl)-4-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-(dimethylcarbamothioyl)-4-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]pyrrolidine-1-carboxylate has a molecular weight of 446.61 g/mol, XLogP of 2.83, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-(dimethylcarbamothioyl)-4-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 171649437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).