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

C17H28NO5S2+ — CID 57085984

IUPACtert-butyl (2R)-1-[2,3-bis(acetylsulfanyl)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate
SMILESCC(=O)SCC(SC(C)=O)C(=O)[N+]1(C(=O)OC(C)(C)C)CCC[C@H]1C
InChIInChI=1S/C17H28NO5S2/c1-11-8-7-9-18(11,16(22)23-17(4,5)6)15(21)14(25-13(3)20)10-24-12(2)19/h11,14H,7-10H2,1-6H3/q+1/t11-,14?,18?/m1/s1
InChIKeySNDSFYNOOWDROL-NWCKJHLDSA-N
MW390.55 g/mol
LogP3.38
Rot. Bonds4

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

tert-butyl (2R)-1-[2,3-bis(acetylsulfanyl)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate (PubChem CID 57085984) has the molecular formula C17H28NO5S2+ and a molecular weight of 390.55 g/mol. Its IUPAC name is tert-butyl (2R)-1-[2,3-bis(acetylsulfanyl)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-1-[2,3-bis(acetylsulfanyl)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate
PubChem CID57085984
Molecular FormulaC17H28NO5S2+
Molecular Weight390.55 g/mol
Exact Mass390.14
IUPAC Nametert-butyl (2R)-1-[2,3-bis(acetylsulfanyl)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate
SMILESCC(=O)SCC(SC(C)=O)C(=O)[N+]1(C(=O)OC(C)(C)C)CCC[C@H]1C
InChIInChI=1S/C17H28NO5S2/c1-11-8-7-9-18(11,16(22)23-17(4,5)6)15(21)14(25-13(3)20)10-24-12(2)19/h11,14H,7-10H2,1-6H3/q+1/t11-,14?,18?/m1/s1
InChIKeySNDSFYNOOWDROL-NWCKJHLDSA-N
XLogP3.38
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 53.38
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-[2,3-bis(acetylsulfanyl)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate?
The IUPAC name of tert-butyl (2R)-1-[2,3-bis(acetylsulfanyl)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate (CID 57085984) is tert-butyl (2R)-1-[2,3-bis(acetylsulfanyl)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-1-[2,3-bis(acetylsulfanyl)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-1-[2,3-bis(acetylsulfanyl)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate is CC(=O)SCC(SC(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-[2,3-bis(acetylsulfanyl)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate?
The InChIKey is SNDSFYNOOWDROL-NWCKJHLDSA-N. The full InChI is InChI=1S/C17H28NO5S2/c1-11-8-7-9-18(11,16(22)23-17(4,5)6)15(21)14(25-13(3)20)10-24-12(2)19/h11,14H,7-10H2,1-6H3/q+1/t11-,14?,18?/m1/s1.
What are the key properties of tert-butyl (2R)-1-[2,3-bis(acetylsulfanyl)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate?
tert-butyl (2R)-1-[2,3-bis(acetylsulfanyl)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate has a molecular weight of 390.55 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-1-[2,3-bis(acetylsulfanyl)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate is sourced from PubChem (CID 57085984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).