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

C8H12FNO3S — CID 101146866

IUPACmethyl (4R,5S)-5-fluoro-3-formyl-2,2-dimethyl-1,3-thiazolidine-4-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](F)SC(C)(C)N1C=O
InChIInChI=1S/C8H12FNO3S/c1-8(2)10(4-11)5(6(9)14-8)7(12)13-3/h4-6H,1-3H3/t5-,6-/m0/s1
InChIKeyRLUSMMYHNCYFEM-WDSKDSINSA-N
MW221.25 g/mol
LogP0.76
Rot. Bonds2

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

methyl (4R,5S)-5-fluoro-3-formyl-2,2-dimethyl-1,3-thiazolidine-4-carboxylate (PubChem CID 101146866) has the molecular formula C8H12FNO3S and a molecular weight of 221.25 g/mol. Its IUPAC name is methyl (4R,5S)-5-fluoro-3-formyl-2,2-dimethyl-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5S)-5-fluoro-3-formyl-2,2-dimethyl-1,3-thiazolidine-4-carboxylate
PubChem CID101146866
Molecular FormulaC8H12FNO3S
Molecular Weight221.25 g/mol
Exact Mass221.05
IUPAC Namemethyl (4R,5S)-5-fluoro-3-formyl-2,2-dimethyl-1,3-thiazolidine-4-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](F)SC(C)(C)N1C=O
InChIInChI=1S/C8H12FNO3S/c1-8(2)10(4-11)5(6(9)14-8)7(12)13-3/h4-6H,1-3H3/t5-,6-/m0/s1
InChIKeyRLUSMMYHNCYFEM-WDSKDSINSA-N
XLogP0.76
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.25
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4R,5S)-5-fluoro-3-formyl-2,2-dimethyl-1,3-thiazolidine-4-carboxylate?
The IUPAC name of methyl (4R,5S)-5-fluoro-3-formyl-2,2-dimethyl-1,3-thiazolidine-4-carboxylate (CID 101146866) is methyl (4R,5S)-5-fluoro-3-formyl-2,2-dimethyl-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for methyl (4R,5S)-5-fluoro-3-formyl-2,2-dimethyl-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for methyl (4R,5S)-5-fluoro-3-formyl-2,2-dimethyl-1,3-thiazolidine-4-carboxylate is COC(=O)[C@@H]1[C@@H](F)SC(C)(C)N1C=O.
What is the InChIKey of methyl (4R,5S)-5-fluoro-3-formyl-2,2-dimethyl-1,3-thiazolidine-4-carboxylate?
The InChIKey is RLUSMMYHNCYFEM-WDSKDSINSA-N. The full InChI is InChI=1S/C8H12FNO3S/c1-8(2)10(4-11)5(6(9)14-8)7(12)13-3/h4-6H,1-3H3/t5-,6-/m0/s1.
What are the key properties of methyl (4R,5S)-5-fluoro-3-formyl-2,2-dimethyl-1,3-thiazolidine-4-carboxylate?
methyl (4R,5S)-5-fluoro-3-formyl-2,2-dimethyl-1,3-thiazolidine-4-carboxylate has a molecular weight of 221.25 g/mol, XLogP of 0.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5S)-5-fluoro-3-formyl-2,2-dimethyl-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 101146866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).