tert-butyl (2R)-1-[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate

C18H30NO5S2+ — CID 57300402

IUPACtert-butyl (2R)-1-[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate
SMILESCC(=O)SCC(CSC(C)=O)C(=O)[N+]1(C(=O)OC(C)(C)C)CCC[C@H]1C
InChIInChI=1S/C18H30NO5S2/c1-12-8-7-9-19(12,17(23)24-18(4,5)6)16(22)15(10-25-13(2)20)11-26-14(3)21/h12,15H,7-11H2,1-6H3/q+1/t12-,19?/m1/s1
InChIKeyGHUWPRNCVUJAEM-ISGGMURCSA-N
MW404.57 g/mol
LogP3.62
Rot. Bonds5

About tert-butyl (2R)-1-[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate

tert-butyl (2R)-1-[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate (PubChem CID 57300402) has the molecular formula C18H30NO5S2+ and a molecular weight of 404.57 g/mol. Its IUPAC name is tert-butyl (2R)-1-[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-1-[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate
PubChem CID57300402
Molecular FormulaC18H30NO5S2+
Molecular Weight404.57 g/mol
Exact Mass404.16
IUPAC Nametert-butyl (2R)-1-[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate
SMILESCC(=O)SCC(CSC(C)=O)C(=O)[N+]1(C(=O)OC(C)(C)C)CCC[C@H]1C
InChIInChI=1S/C18H30NO5S2/c1-12-8-7-9-19(12,17(23)24-18(4,5)6)16(22)15(10-25-13(2)20)11-26-14(3)21/h12,15H,7-11H2,1-6H3/q+1/t12-,19?/m1/s1
InChIKeyGHUWPRNCVUJAEM-ISGGMURCSA-N
XLogP3.62
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.57
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-1-[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate?
The IUPAC name of tert-butyl (2R)-1-[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate (CID 57300402) is tert-butyl (2R)-1-[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-1-[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-1-[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate is CC(=O)SCC(CSC(C)=O)C(=O)[N+]1(C(=O)OC(C)(C)C)CCC[C@H]1C.
What is the InChIKey of tert-butyl (2R)-1-[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate?
The InChIKey is GHUWPRNCVUJAEM-ISGGMURCSA-N. The full InChI is InChI=1S/C18H30NO5S2/c1-12-8-7-9-19(12,17(23)24-18(4,5)6)16(22)15(10-25-13(2)20)11-26-14(3)21/h12,15H,7-11H2,1-6H3/q+1/t12-,19?/m1/s1.
What are the key properties of tert-butyl (2R)-1-[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate?
tert-butyl (2R)-1-[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate has a molecular weight of 404.57 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-1-[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate is sourced from PubChem (CID 57300402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).