tert-butyl (2R)-1-(3-acetylsulfanylpropyl)-2-methylpyrrolidin-1-ium-1-carboxylate

C15H28NO3S+ — CID 57059773

IUPACtert-butyl (2R)-1-(3-acetylsulfanylpropyl)-2-methylpyrrolidin-1-ium-1-carboxylate
SMILESCC(=O)SCCC[N+]1(C(=O)OC(C)(C)C)CCC[C@H]1C
InChIInChI=1S/C15H28NO3S/c1-12-8-6-9-16(12,10-7-11-20-13(2)17)14(18)19-15(3,4)5/h12H,6-11H2,1-5H3/q+1/t12-,16?/m1/s1
InChIKeyAHDDOLUQOUMMER-ZGTOLYCTSA-N
MW302.46 g/mol
LogP3.59
Rot. Bonds4

About tert-butyl (2R)-1-(3-acetylsulfanylpropyl)-2-methylpyrrolidin-1-ium-1-carboxylate

tert-butyl (2R)-1-(3-acetylsulfanylpropyl)-2-methylpyrrolidin-1-ium-1-carboxylate (PubChem CID 57059773) has the molecular formula C15H28NO3S+ and a molecular weight of 302.46 g/mol. Its IUPAC name is tert-butyl (2R)-1-(3-acetylsulfanylpropyl)-2-methylpyrrolidin-1-ium-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-1-(3-acetylsulfanylpropyl)-2-methylpyrrolidin-1-ium-1-carboxylate
PubChem CID57059773
Molecular FormulaC15H28NO3S+
Molecular Weight302.46 g/mol
Exact Mass302.18
IUPAC Nametert-butyl (2R)-1-(3-acetylsulfanylpropyl)-2-methylpyrrolidin-1-ium-1-carboxylate
SMILESCC(=O)SCCC[N+]1(C(=O)OC(C)(C)C)CCC[C@H]1C
InChIInChI=1S/C15H28NO3S/c1-12-8-6-9-16(12,10-7-11-20-13(2)17)14(18)19-15(3,4)5/h12H,6-11H2,1-5H3/q+1/t12-,16?/m1/s1
InChIKeyAHDDOLUQOUMMER-ZGTOLYCTSA-N
XLogP3.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-acetylsulfanylpropyl)-2-methylpyrrolidin-1-ium-1-carboxylate?
The IUPAC name of tert-butyl (2R)-1-(3-acetylsulfanylpropyl)-2-methylpyrrolidin-1-ium-1-carboxylate (CID 57059773) is tert-butyl (2R)-1-(3-acetylsulfanylpropyl)-2-methylpyrrolidin-1-ium-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-1-(3-acetylsulfanylpropyl)-2-methylpyrrolidin-1-ium-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-1-(3-acetylsulfanylpropyl)-2-methylpyrrolidin-1-ium-1-carboxylate is CC(=O)SCCC[N+]1(C(=O)OC(C)(C)C)CCC[C@H]1C.
What is the InChIKey of tert-butyl (2R)-1-(3-acetylsulfanylpropyl)-2-methylpyrrolidin-1-ium-1-carboxylate?
The InChIKey is AHDDOLUQOUMMER-ZGTOLYCTSA-N. The full InChI is InChI=1S/C15H28NO3S/c1-12-8-6-9-16(12,10-7-11-20-13(2)17)14(18)19-15(3,4)5/h12H,6-11H2,1-5H3/q+1/t12-,16?/m1/s1.
What are the key properties of tert-butyl (2R)-1-(3-acetylsulfanylpropyl)-2-methylpyrrolidin-1-ium-1-carboxylate?
tert-butyl (2R)-1-(3-acetylsulfanylpropyl)-2-methylpyrrolidin-1-ium-1-carboxylate has a molecular weight of 302.46 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-1-(3-acetylsulfanylpropyl)-2-methylpyrrolidin-1-ium-1-carboxylate is sourced from PubChem (CID 57059773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).