tert-butyl (3S)-3-acetylsulfanylpyrrolidine-1-carboxylate

C11H19NO3S — CID 59560788

IUPACtert-butyl (3S)-3-acetylsulfanylpyrrolidine-1-carboxylate
SMILESCC(=O)S[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H19NO3S/c1-8(13)16-9-5-6-12(7-9)10(14)15-11(2,3)4/h9H,5-7H2,1-4H3/t9-/m0/s1
InChIKeyKYLJPUGKGHFDOL-VIFPVBQESA-N
MW245.34 g/mol
LogP2.28
Rot. Bonds1

About tert-butyl (3S)-3-acetylsulfanylpyrrolidine-1-carboxylate

tert-butyl (3S)-3-acetylsulfanylpyrrolidine-1-carboxylate (PubChem CID 59560788) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is tert-butyl (3S)-3-acetylsulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-acetylsulfanylpyrrolidine-1-carboxylate
PubChem CID59560788
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Nametert-butyl (3S)-3-acetylsulfanylpyrrolidine-1-carboxylate
SMILESCC(=O)S[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H19NO3S/c1-8(13)16-9-5-6-12(7-9)10(14)15-11(2,3)4/h9H,5-7H2,1-4H3/t9-/m0/s1
InChIKeyKYLJPUGKGHFDOL-VIFPVBQESA-N
XLogP2.28
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-propan-2-ylsulfanylpyrrolidine-1-carboxylate
CID 130835342
tert-butyl (3S)-3-benzoylsulfanylpyrrolidine-1-carboxylate
CID 54255265
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
tert-butyl (3R)-3-(2-hydroxyethylsulfanyl)pyrrolidine-1-carboxylate
CID 66564506
tert-butyl 3-(2-aminoethylsulfanyl)pyrrolidine-1-carboxylate
CID 66564533
tert-butyl 4-aminosulfanylpiperidine-1-carboxylate
CID 135202849
tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;methanol
CID 145288050
tert-butyl (3R)-3-acetyloxypyrrolidine-1-carboxylate
CID 13466617
tert-butyl (1S,6R)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124704176
tert-butyl (4R)-4-hydroxy-3-methylpiperidine-1-carboxylate
CID 118535016
tert-butyl (3R)-3-hydroperoxypyrrolidine-1-carboxylate
CID 146427923
tert-butyl 4-methyl-3-methylsulfanylpiperidine-1-carboxylate
CID 151965583

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-acetylsulfanylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-acetylsulfanylpyrrolidine-1-carboxylate (CID 59560788) is tert-butyl (3S)-3-acetylsulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-acetylsulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-acetylsulfanylpyrrolidine-1-carboxylate is CC(=O)S[C@H]1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-acetylsulfanylpyrrolidine-1-carboxylate?
The InChIKey is KYLJPUGKGHFDOL-VIFPVBQESA-N. The full InChI is InChI=1S/C11H19NO3S/c1-8(13)16-9-5-6-12(7-9)10(14)15-11(2,3)4/h9H,5-7H2,1-4H3/t9-/m0/s1.
What are the key properties of tert-butyl (3S)-3-acetylsulfanylpyrrolidine-1-carboxylate?
tert-butyl (3S)-3-acetylsulfanylpyrrolidine-1-carboxylate has a molecular weight of 245.34 g/mol, XLogP of 2.28, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-acetylsulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 59560788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).