3-tert-butylsulfonyl-1-[4-(methylamino)oxolan-3-yl]propan-1-one

C12H23NO4S — CID 106736294

IUPAC3-tert-butylsulfonyl-1-[4-(methylamino)oxolan-3-yl]propan-1-one
SMILESCNC1COCC1C(=O)CCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C12H23NO4S/c1-12(2,3)18(15,16)6-5-11(14)9-7-17-8-10(9)13-4/h9-10,13H,5-8H2,1-4H3
InChIKeyQASYCFHMNLFXPP-UHFFFAOYSA-N
MW277.39 g/mol
LogP0.39
Rot. Bonds5

About 3-tert-butylsulfonyl-1-[4-(methylamino)oxolan-3-yl]propan-1-one

3-tert-butylsulfonyl-1-[4-(methylamino)oxolan-3-yl]propan-1-one (PubChem CID 106736294) has the molecular formula C12H23NO4S and a molecular weight of 277.39 g/mol. Its IUPAC name is 3-tert-butylsulfonyl-1-[4-(methylamino)oxolan-3-yl]propan-1-one.

Molecular Properties

Compound Name3-tert-butylsulfonyl-1-[4-(methylamino)oxolan-3-yl]propan-1-one
PubChem CID106736294
Molecular FormulaC12H23NO4S
Molecular Weight277.39 g/mol
Exact Mass277.13
IUPAC Name3-tert-butylsulfonyl-1-[4-(methylamino)oxolan-3-yl]propan-1-one
SMILESCNC1COCC1C(=O)CCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C12H23NO4S/c1-12(2,3)18(15,16)6-5-11(14)9-7-17-8-10(9)13-4/h9-10,13H,5-8H2,1-4H3
InChIKeyQASYCFHMNLFXPP-UHFFFAOYSA-N
XLogP0.39
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butylsulfonyl-1-[4-(methylamino)oxolan-3-yl]propan-1-one?
The IUPAC name of 3-tert-butylsulfonyl-1-[4-(methylamino)oxolan-3-yl]propan-1-one (CID 106736294) is 3-tert-butylsulfonyl-1-[4-(methylamino)oxolan-3-yl]propan-1-one.
What is the SMILES notation for 3-tert-butylsulfonyl-1-[4-(methylamino)oxolan-3-yl]propan-1-one?
The canonical SMILES for 3-tert-butylsulfonyl-1-[4-(methylamino)oxolan-3-yl]propan-1-one is CNC1COCC1C(=O)CCS(=O)(=O)C(C)(C)C.
What is the InChIKey of 3-tert-butylsulfonyl-1-[4-(methylamino)oxolan-3-yl]propan-1-one?
The InChIKey is QASYCFHMNLFXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4S/c1-12(2,3)18(15,16)6-5-11(14)9-7-17-8-10(9)13-4/h9-10,13H,5-8H2,1-4H3.
What are the key properties of 3-tert-butylsulfonyl-1-[4-(methylamino)oxolan-3-yl]propan-1-one?
3-tert-butylsulfonyl-1-[4-(methylamino)oxolan-3-yl]propan-1-one has a molecular weight of 277.39 g/mol, XLogP of 0.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylsulfonyl-1-[4-(methylamino)oxolan-3-yl]propan-1-one is sourced from PubChem (CID 106736294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).