methyl (4R,5S)-3-acetyl-5-fluoro-2,2-dimethyl-1,3-thiazolidine-4-carboxylate

C9H14FNO3S — CID 101146865

IUPACmethyl (4R,5S)-3-acetyl-5-fluoro-2,2-dimethyl-1,3-thiazolidine-4-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](F)SC(C)(C)N1C(C)=O
InChIInChI=1S/C9H14FNO3S/c1-5(12)11-6(8(13)14-4)7(10)15-9(11,2)3/h6-7H,1-4H3/t6-,7-/m0/s1
InChIKeyFYWYSWCWGWDICI-BQBZGAKWSA-N
MW235.28 g/mol
LogP1.15
Rot. Bonds1

About methyl (4R,5S)-3-acetyl-5-fluoro-2,2-dimethyl-1,3-thiazolidine-4-carboxylate

methyl (4R,5S)-3-acetyl-5-fluoro-2,2-dimethyl-1,3-thiazolidine-4-carboxylate (PubChem CID 101146865) has the molecular formula C9H14FNO3S and a molecular weight of 235.28 g/mol. Its IUPAC name is methyl (4R,5S)-3-acetyl-5-fluoro-2,2-dimethyl-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5S)-3-acetyl-5-fluoro-2,2-dimethyl-1,3-thiazolidine-4-carboxylate
PubChem CID101146865
Molecular FormulaC9H14FNO3S
Molecular Weight235.28 g/mol
Exact Mass235.07
IUPAC Namemethyl (4R,5S)-3-acetyl-5-fluoro-2,2-dimethyl-1,3-thiazolidine-4-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](F)SC(C)(C)N1C(C)=O
InChIInChI=1S/C9H14FNO3S/c1-5(12)11-6(8(13)14-4)7(10)15-9(11,2)3/h6-7H,1-4H3/t6-,7-/m0/s1
InChIKeyFYWYSWCWGWDICI-BQBZGAKWSA-N
XLogP1.15
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (4R,5S)-3-acetyl-5-fluoro-2,2-dimethyl-1,3-thiazolidine-4-carboxylate?
The IUPAC name of methyl (4R,5S)-3-acetyl-5-fluoro-2,2-dimethyl-1,3-thiazolidine-4-carboxylate (CID 101146865) is methyl (4R,5S)-3-acetyl-5-fluoro-2,2-dimethyl-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for methyl (4R,5S)-3-acetyl-5-fluoro-2,2-dimethyl-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for methyl (4R,5S)-3-acetyl-5-fluoro-2,2-dimethyl-1,3-thiazolidine-4-carboxylate is COC(=O)[C@@H]1[C@@H](F)SC(C)(C)N1C(C)=O.
What is the InChIKey of methyl (4R,5S)-3-acetyl-5-fluoro-2,2-dimethyl-1,3-thiazolidine-4-carboxylate?
The InChIKey is FYWYSWCWGWDICI-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H14FNO3S/c1-5(12)11-6(8(13)14-4)7(10)15-9(11,2)3/h6-7H,1-4H3/t6-,7-/m0/s1.
What are the key properties of methyl (4R,5S)-3-acetyl-5-fluoro-2,2-dimethyl-1,3-thiazolidine-4-carboxylate?
methyl (4R,5S)-3-acetyl-5-fluoro-2,2-dimethyl-1,3-thiazolidine-4-carboxylate has a molecular weight of 235.28 g/mol, XLogP of 1.15, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5S)-3-acetyl-5-fluoro-2,2-dimethyl-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 101146865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).