ethyl (2S)-1-tert-butylsulfinyl-4-oxo-2,3-dihydropyridine-2-carboxylate

C12H19NO4S — CID 101442910

IUPACethyl (2S)-1-tert-butylsulfinyl-4-oxo-2,3-dihydropyridine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CC(=O)C=CN1S(=O)C(C)(C)C
InChIInChI=1S/C12H19NO4S/c1-5-17-11(15)10-8-9(14)6-7-13(10)18(16)12(2,3)4/h6-7,10H,5,8H2,1-4H3/t10-,18?/m0/s1
InChIKeyUXGKCTGIHUWOAW-APDXDRDNSA-N
MW273.35 g/mol
LogP1.17
Rot. Bonds3

About ethyl (2S)-1-tert-butylsulfinyl-4-oxo-2,3-dihydropyridine-2-carboxylate

ethyl (2S)-1-tert-butylsulfinyl-4-oxo-2,3-dihydropyridine-2-carboxylate (PubChem CID 101442910) has the molecular formula C12H19NO4S and a molecular weight of 273.35 g/mol. Its IUPAC name is ethyl (2S)-1-tert-butylsulfinyl-4-oxo-2,3-dihydropyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-tert-butylsulfinyl-4-oxo-2,3-dihydropyridine-2-carboxylate
PubChem CID101442910
Molecular FormulaC12H19NO4S
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC Nameethyl (2S)-1-tert-butylsulfinyl-4-oxo-2,3-dihydropyridine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CC(=O)C=CN1S(=O)C(C)(C)C
InChIInChI=1S/C12H19NO4S/c1-5-17-11(15)10-8-9(14)6-7-13(10)18(16)12(2,3)4/h6-7,10H,5,8H2,1-4H3/t10-,18?/m0/s1
InChIKeyUXGKCTGIHUWOAW-APDXDRDNSA-N
XLogP1.17
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-tert-butylsulfinyl-4-oxo-2,3-dihydropyridine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-tert-butylsulfinyl-4-oxo-2,3-dihydropyridine-2-carboxylate (CID 101442910) is ethyl (2S)-1-tert-butylsulfinyl-4-oxo-2,3-dihydropyridine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-tert-butylsulfinyl-4-oxo-2,3-dihydropyridine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-tert-butylsulfinyl-4-oxo-2,3-dihydropyridine-2-carboxylate is CCOC(=O)[C@@H]1CC(=O)C=CN1S(=O)C(C)(C)C.
What is the InChIKey of ethyl (2S)-1-tert-butylsulfinyl-4-oxo-2,3-dihydropyridine-2-carboxylate?
The InChIKey is UXGKCTGIHUWOAW-APDXDRDNSA-N. The full InChI is InChI=1S/C12H19NO4S/c1-5-17-11(15)10-8-9(14)6-7-13(10)18(16)12(2,3)4/h6-7,10H,5,8H2,1-4H3/t10-,18?/m0/s1.
What are the key properties of ethyl (2S)-1-tert-butylsulfinyl-4-oxo-2,3-dihydropyridine-2-carboxylate?
ethyl (2S)-1-tert-butylsulfinyl-4-oxo-2,3-dihydropyridine-2-carboxylate has a molecular weight of 273.35 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-tert-butylsulfinyl-4-oxo-2,3-dihydropyridine-2-carboxylate is sourced from PubChem (CID 101442910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).