S-tert-butyl (3R)-3-methyl-5-oxo-5-piperidin-1-ylpentanethioate

C15H27NO2S — CID 12771726

IUPACS-tert-butyl (3R)-3-methyl-5-oxo-5-piperidin-1-ylpentanethioate
SMILESC[C@@H](CC(=O)SC(C)(C)C)CC(=O)N1CCCCC1
InChIInChI=1S/C15H27NO2S/c1-12(11-14(18)19-15(2,3)4)10-13(17)16-8-6-5-7-9-16/h12H,5-11H2,1-4H3/t12-/m1/s1
InChIKeyJWHQRJYGGVKMIN-GFCCVEGCSA-N
MW285.45 g/mol
LogP3.47
Rot. Bonds4

About S-tert-butyl (3R)-3-methyl-5-oxo-5-piperidin-1-ylpentanethioate

S-tert-butyl (3R)-3-methyl-5-oxo-5-piperidin-1-ylpentanethioate (PubChem CID 12771726) has the molecular formula C15H27NO2S and a molecular weight of 285.45 g/mol. Its IUPAC name is S-tert-butyl (3R)-3-methyl-5-oxo-5-piperidin-1-ylpentanethioate.

Molecular Properties

Compound NameS-tert-butyl (3R)-3-methyl-5-oxo-5-piperidin-1-ylpentanethioate
PubChem CID12771726
Molecular FormulaC15H27NO2S
Molecular Weight285.45 g/mol
Exact Mass285.18
IUPAC NameS-tert-butyl (3R)-3-methyl-5-oxo-5-piperidin-1-ylpentanethioate
SMILESC[C@@H](CC(=O)SC(C)(C)C)CC(=O)N1CCCCC1
InChIInChI=1S/C15H27NO2S/c1-12(11-14(18)19-15(2,3)4)10-13(17)16-8-6-5-7-9-16/h12H,5-11H2,1-4H3/t12-/m1/s1
InChIKeyJWHQRJYGGVKMIN-GFCCVEGCSA-N
XLogP3.47
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.45
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-tert-butyl (3R)-3-methyl-5-oxo-5-piperidin-1-ylpentanethioate?
The IUPAC name of S-tert-butyl (3R)-3-methyl-5-oxo-5-piperidin-1-ylpentanethioate (CID 12771726) is S-tert-butyl (3R)-3-methyl-5-oxo-5-piperidin-1-ylpentanethioate.
What is the SMILES notation for S-tert-butyl (3R)-3-methyl-5-oxo-5-piperidin-1-ylpentanethioate?
The canonical SMILES for S-tert-butyl (3R)-3-methyl-5-oxo-5-piperidin-1-ylpentanethioate is C[C@@H](CC(=O)SC(C)(C)C)CC(=O)N1CCCCC1.
What is the InChIKey of S-tert-butyl (3R)-3-methyl-5-oxo-5-piperidin-1-ylpentanethioate?
The InChIKey is JWHQRJYGGVKMIN-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H27NO2S/c1-12(11-14(18)19-15(2,3)4)10-13(17)16-8-6-5-7-9-16/h12H,5-11H2,1-4H3/t12-/m1/s1.
What are the key properties of S-tert-butyl (3R)-3-methyl-5-oxo-5-piperidin-1-ylpentanethioate?
S-tert-butyl (3R)-3-methyl-5-oxo-5-piperidin-1-ylpentanethioate has a molecular weight of 285.45 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl (3R)-3-methyl-5-oxo-5-piperidin-1-ylpentanethioate is sourced from PubChem (CID 12771726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).