[(2S,4R)-1-[2-(dimethylamino)ethylsulfanylcarbonyl]-4-(2,2-dimethylpropanoyloxy)pyrrolidin-2-yl]methyl 2,2-dimethylpropanoate

C20H36N2O5S — CID 177121273

IUPAC[(2S,4R)-1-[2-(dimethylamino)ethylsulfanylcarbonyl]-4-(2,2-dimethylpropanoyloxy)pyrrolidin-2-yl]methyl 2,2-dimethylpropanoate
SMILESCN(C)CCSC(=O)N1C[C@H](OC(=O)C(C)(C)C)C[C@H]1COC(=O)C(C)(C)C
InChIInChI=1S/C20H36N2O5S/c1-19(2,3)16(23)26-13-14-11-15(27-17(24)20(4,5)6)12-22(14)18(25)28-10-9-21(7)8/h14-15H,9-13H2,1-8H3/t14-,15+/m0/s1
InChIKeyLFCDEXIYUUSJPO-LSDHHAIUSA-N
MW416.58 g/mol
LogP3.02
Rot. Bonds6

About [(2S,4R)-1-[2-(dimethylamino)ethylsulfanylcarbonyl]-4-(2,2-dimethylpropanoyloxy)pyrrolidin-2-yl]methyl 2,2-dimethylpropanoate

[(2S,4R)-1-[2-(dimethylamino)ethylsulfanylcarbonyl]-4-(2,2-dimethylpropanoyloxy)pyrrolidin-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 177121273) has the molecular formula C20H36N2O5S and a molecular weight of 416.58 g/mol. Its IUPAC name is [(2S,4R)-1-[2-(dimethylamino)ethylsulfanylcarbonyl]-4-(2,2-dimethylpropanoyloxy)pyrrolidin-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S,4R)-1-[2-(dimethylamino)ethylsulfanylcarbonyl]-4-(2,2-dimethylpropanoyloxy)pyrrolidin-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID177121273
Molecular FormulaC20H36N2O5S
Molecular Weight416.58 g/mol
Exact Mass416.23
IUPAC Name[(2S,4R)-1-[2-(dimethylamino)ethylsulfanylcarbonyl]-4-(2,2-dimethylpropanoyloxy)pyrrolidin-2-yl]methyl 2,2-dimethylpropanoate
SMILESCN(C)CCSC(=O)N1C[C@H](OC(=O)C(C)(C)C)C[C@H]1COC(=O)C(C)(C)C
InChIInChI=1S/C20H36N2O5S/c1-19(2,3)16(23)26-13-14-11-15(27-17(24)20(4,5)6)12-22(14)18(25)28-10-9-21(7)8/h14-15H,9-13H2,1-8H3/t14-,15+/m0/s1
InChIKeyLFCDEXIYUUSJPO-LSDHHAIUSA-N
XLogP3.02
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.58
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-1-[2-(dimethylamino)ethylsulfanylcarbonyl]-4-(2,2-dimethylpropanoyloxy)pyrrolidin-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2S,4R)-1-[2-(dimethylamino)ethylsulfanylcarbonyl]-4-(2,2-dimethylpropanoyloxy)pyrrolidin-2-yl]methyl 2,2-dimethylpropanoate (CID 177121273) is [(2S,4R)-1-[2-(dimethylamino)ethylsulfanylcarbonyl]-4-(2,2-dimethylpropanoyloxy)pyrrolidin-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S,4R)-1-[2-(dimethylamino)ethylsulfanylcarbonyl]-4-(2,2-dimethylpropanoyloxy)pyrrolidin-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2S,4R)-1-[2-(dimethylamino)ethylsulfanylcarbonyl]-4-(2,2-dimethylpropanoyloxy)pyrrolidin-2-yl]methyl 2,2-dimethylpropanoate is CN(C)CCSC(=O)N1C[C@H](OC(=O)C(C)(C)C)C[C@H]1COC(=O)C(C)(C)C.
What is the InChIKey of [(2S,4R)-1-[2-(dimethylamino)ethylsulfanylcarbonyl]-4-(2,2-dimethylpropanoyloxy)pyrrolidin-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is LFCDEXIYUUSJPO-LSDHHAIUSA-N. The full InChI is InChI=1S/C20H36N2O5S/c1-19(2,3)16(23)26-13-14-11-15(27-17(24)20(4,5)6)12-22(14)18(25)28-10-9-21(7)8/h14-15H,9-13H2,1-8H3/t14-,15+/m0/s1.
What are the key properties of [(2S,4R)-1-[2-(dimethylamino)ethylsulfanylcarbonyl]-4-(2,2-dimethylpropanoyloxy)pyrrolidin-2-yl]methyl 2,2-dimethylpropanoate?
[(2S,4R)-1-[2-(dimethylamino)ethylsulfanylcarbonyl]-4-(2,2-dimethylpropanoyloxy)pyrrolidin-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 416.58 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-1-[2-(dimethylamino)ethylsulfanylcarbonyl]-4-(2,2-dimethylpropanoyloxy)pyrrolidin-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 177121273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).