methyl (2R,4R,5R)-2-tert-butyl-5-(4-fluorophenyl)-3-formyl-1,3-thiazolidine-4-carboxylate

C16H20FNO3S — CID 166440985

IUPACmethyl (2R,4R,5R)-2-tert-butyl-5-(4-fluorophenyl)-3-formyl-1,3-thiazolidine-4-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](c2ccc(F)cc2)S[C@H](C(C)(C)C)N1C=O
InChIInChI=1S/C16H20FNO3S/c1-16(2,3)15-18(9-19)12(14(20)21-4)13(22-15)10-5-7-11(17)8-6-10/h5-9,12-13,15H,1-4H3/t12-,13+,15+/m0/s1
InChIKeyJAKFMXPITZOUMG-GZBFAFLISA-N
MW325.41 g/mol
LogP2.99
Rot. Bonds3

About methyl (2R,4R,5R)-2-tert-butyl-5-(4-fluorophenyl)-3-formyl-1,3-thiazolidine-4-carboxylate

methyl (2R,4R,5R)-2-tert-butyl-5-(4-fluorophenyl)-3-formyl-1,3-thiazolidine-4-carboxylate (PubChem CID 166440985) has the molecular formula C16H20FNO3S and a molecular weight of 325.41 g/mol. Its IUPAC name is methyl (2R,4R,5R)-2-tert-butyl-5-(4-fluorophenyl)-3-formyl-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R,5R)-2-tert-butyl-5-(4-fluorophenyl)-3-formyl-1,3-thiazolidine-4-carboxylate
PubChem CID166440985
Molecular FormulaC16H20FNO3S
Molecular Weight325.41 g/mol
Exact Mass325.11
IUPAC Namemethyl (2R,4R,5R)-2-tert-butyl-5-(4-fluorophenyl)-3-formyl-1,3-thiazolidine-4-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](c2ccc(F)cc2)S[C@H](C(C)(C)C)N1C=O
InChIInChI=1S/C16H20FNO3S/c1-16(2,3)15-18(9-19)12(14(20)21-4)13(22-15)10-5-7-11(17)8-6-10/h5-9,12-13,15H,1-4H3/t12-,13+,15+/m0/s1
InChIKeyJAKFMXPITZOUMG-GZBFAFLISA-N
XLogP2.99
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.99
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 (2R,4R,5R)-2-tert-butyl-5-(4-fluorophenyl)-3-formyl-1,3-thiazolidine-4-carboxylate?
The IUPAC name of methyl (2R,4R,5R)-2-tert-butyl-5-(4-fluorophenyl)-3-formyl-1,3-thiazolidine-4-carboxylate (CID 166440985) is methyl (2R,4R,5R)-2-tert-butyl-5-(4-fluorophenyl)-3-formyl-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for methyl (2R,4R,5R)-2-tert-butyl-5-(4-fluorophenyl)-3-formyl-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for methyl (2R,4R,5R)-2-tert-butyl-5-(4-fluorophenyl)-3-formyl-1,3-thiazolidine-4-carboxylate is COC(=O)[C@@H]1[C@@H](c2ccc(F)cc2)S[C@H](C(C)(C)C)N1C=O.
What is the InChIKey of methyl (2R,4R,5R)-2-tert-butyl-5-(4-fluorophenyl)-3-formyl-1,3-thiazolidine-4-carboxylate?
The InChIKey is JAKFMXPITZOUMG-GZBFAFLISA-N. The full InChI is InChI=1S/C16H20FNO3S/c1-16(2,3)15-18(9-19)12(14(20)21-4)13(22-15)10-5-7-11(17)8-6-10/h5-9,12-13,15H,1-4H3/t12-,13+,15+/m0/s1.
What are the key properties of methyl (2R,4R,5R)-2-tert-butyl-5-(4-fluorophenyl)-3-formyl-1,3-thiazolidine-4-carboxylate?
methyl (2R,4R,5R)-2-tert-butyl-5-(4-fluorophenyl)-3-formyl-1,3-thiazolidine-4-carboxylate has a molecular weight of 325.41 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R,5R)-2-tert-butyl-5-(4-fluorophenyl)-3-formyl-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 166440985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).