tert-butyl (2S,4R)-4-acetylsulfanyl-2-methylpyrrolidine-1-carboxylate

C12H21NO3S — CID 57061080

IUPACtert-butyl (2S,4R)-4-acetylsulfanyl-2-methylpyrrolidine-1-carboxylate
SMILESCC(=O)S[C@@H]1C[C@H](C)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H21NO3S/c1-8-6-10(17-9(2)14)7-13(8)11(15)16-12(3,4)5/h8,10H,6-7H2,1-5H3/t8-,10+/m0/s1
InChIKeyMHXHTGROIMYFHU-WCBMZHEXSA-N
MW259.37 g/mol
LogP2.66
Rot. Bonds1

About tert-butyl (2S,4R)-4-acetylsulfanyl-2-methylpyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-acetylsulfanyl-2-methylpyrrolidine-1-carboxylate (PubChem CID 57061080) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-acetylsulfanyl-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-acetylsulfanyl-2-methylpyrrolidine-1-carboxylate
PubChem CID57061080
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC Nametert-butyl (2S,4R)-4-acetylsulfanyl-2-methylpyrrolidine-1-carboxylate
SMILESCC(=O)S[C@@H]1C[C@H](C)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H21NO3S/c1-8-6-10(17-9(2)14)7-13(8)11(15)16-12(3,4)5/h8,10H,6-7H2,1-5H3/t8-,10+/m0/s1
InChIKeyMHXHTGROIMYFHU-WCBMZHEXSA-N
XLogP2.66
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-acetylsulfanyl-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-acetylsulfanyl-2-methylpyrrolidine-1-carboxylate (CID 57061080) is tert-butyl (2S,4R)-4-acetylsulfanyl-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-acetylsulfanyl-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-acetylsulfanyl-2-methylpyrrolidine-1-carboxylate is CC(=O)S[C@@H]1C[C@H](C)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S,4R)-4-acetylsulfanyl-2-methylpyrrolidine-1-carboxylate?
The InChIKey is MHXHTGROIMYFHU-WCBMZHEXSA-N. The full InChI is InChI=1S/C12H21NO3S/c1-8-6-10(17-9(2)14)7-13(8)11(15)16-12(3,4)5/h8,10H,6-7H2,1-5H3/t8-,10+/m0/s1.
What are the key properties of tert-butyl (2S,4R)-4-acetylsulfanyl-2-methylpyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-acetylsulfanyl-2-methylpyrrolidine-1-carboxylate has a molecular weight of 259.37 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-acetylsulfanyl-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 57061080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).