tert-butyl 4-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-2-oxooxathiazolidine-3-carboxylate

C15H20F2N2O4S — CID 58488200

IUPACtert-butyl 4-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-2-oxooxathiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(Cc2ccc(C(C)(F)F)nc2)COS1=O
InChIInChI=1S/C15H20F2N2O4S/c1-14(2,3)23-13(20)19-11(9-22-24(19)21)7-10-5-6-12(18-8-10)15(4,16)17/h5-6,8,11H,7,9H2,1-4H3
InChIKeyPHUSQUOBHKHSJU-UHFFFAOYSA-N
MW362.40 g/mol
LogP2.95
Rot. Bonds3

About tert-butyl 4-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-2-oxooxathiazolidine-3-carboxylate

tert-butyl 4-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-2-oxooxathiazolidine-3-carboxylate (PubChem CID 58488200) has the molecular formula C15H20F2N2O4S and a molecular weight of 362.40 g/mol. Its IUPAC name is tert-butyl 4-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-2-oxooxathiazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-2-oxooxathiazolidine-3-carboxylate
PubChem CID58488200
Molecular FormulaC15H20F2N2O4S
Molecular Weight362.40 g/mol
Exact Mass362.11
IUPAC Nametert-butyl 4-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-2-oxooxathiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(Cc2ccc(C(C)(F)F)nc2)COS1=O
InChIInChI=1S/C15H20F2N2O4S/c1-14(2,3)23-13(20)19-11(9-22-24(19)21)7-10-5-6-12(18-8-10)15(4,16)17/h5-6,8,11H,7,9H2,1-4H3
InChIKeyPHUSQUOBHKHSJU-UHFFFAOYSA-N
XLogP2.95
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-2-oxooxathiazolidine-3-carboxylate?
The IUPAC name of tert-butyl 4-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-2-oxooxathiazolidine-3-carboxylate (CID 58488200) is tert-butyl 4-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-2-oxooxathiazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-2-oxooxathiazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 4-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-2-oxooxathiazolidine-3-carboxylate is CC(C)(C)OC(=O)N1C(Cc2ccc(C(C)(F)F)nc2)COS1=O.
What is the InChIKey of tert-butyl 4-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-2-oxooxathiazolidine-3-carboxylate?
The InChIKey is PHUSQUOBHKHSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O4S/c1-14(2,3)23-13(20)19-11(9-22-24(19)21)7-10-5-6-12(18-8-10)15(4,16)17/h5-6,8,11H,7,9H2,1-4H3.
What are the key properties of tert-butyl 4-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-2-oxooxathiazolidine-3-carboxylate?
tert-butyl 4-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-2-oxooxathiazolidine-3-carboxylate has a molecular weight of 362.40 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-2-oxooxathiazolidine-3-carboxylate is sourced from PubChem (CID 58488200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).