tert-butyl (4S,5R)-4-(fluoromethyl)-5-(4-methanethioylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C18H24FNO3S — CID 58591001

IUPACtert-butyl (4S,5R)-4-(fluoromethyl)-5-(4-methanethioylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](CF)[C@@H](c2ccc(C=S)cc2)OC1(C)C
InChIInChI=1S/C18H24FNO3S/c1-17(2,3)23-16(21)20-14(10-19)15(22-18(20,4)5)13-8-6-12(11-24)7-9-13/h6-9,11,14-15H,10H2,1-5H3/t14-,15-/m1/s1
InChIKeyZIIXSSMNACKXOC-HUUCEWRRSA-N
MW353.46 g/mol
LogP4.42
Rot. Bonds3

About tert-butyl (4S,5R)-4-(fluoromethyl)-5-(4-methanethioylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5R)-4-(fluoromethyl)-5-(4-methanethioylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 58591001) has the molecular formula C18H24FNO3S and a molecular weight of 353.46 g/mol. Its IUPAC name is tert-butyl (4S,5R)-4-(fluoromethyl)-5-(4-methanethioylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5R)-4-(fluoromethyl)-5-(4-methanethioylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID58591001
Molecular FormulaC18H24FNO3S
Molecular Weight353.46 g/mol
Exact Mass353.15
IUPAC Nametert-butyl (4S,5R)-4-(fluoromethyl)-5-(4-methanethioylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](CF)[C@@H](c2ccc(C=S)cc2)OC1(C)C
InChIInChI=1S/C18H24FNO3S/c1-17(2,3)23-16(21)20-14(10-19)15(22-18(20,4)5)13-8-6-12(11-24)7-9-13/h6-9,11,14-15H,10H2,1-5H3/t14-,15-/m1/s1
InChIKeyZIIXSSMNACKXOC-HUUCEWRRSA-N
XLogP4.42
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5R)-4-(fluoromethyl)-5-(4-methanethioylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5R)-4-(fluoromethyl)-5-(4-methanethioylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 58591001) is tert-butyl (4S,5R)-4-(fluoromethyl)-5-(4-methanethioylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5R)-4-(fluoromethyl)-5-(4-methanethioylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5R)-4-(fluoromethyl)-5-(4-methanethioylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@H](CF)[C@@H](c2ccc(C=S)cc2)OC1(C)C.
What is the InChIKey of tert-butyl (4S,5R)-4-(fluoromethyl)-5-(4-methanethioylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is ZIIXSSMNACKXOC-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H24FNO3S/c1-17(2,3)23-16(21)20-14(10-19)15(22-18(20,4)5)13-8-6-12(11-24)7-9-13/h6-9,11,14-15H,10H2,1-5H3/t14-,15-/m1/s1.
What are the key properties of tert-butyl (4S,5R)-4-(fluoromethyl)-5-(4-methanethioylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5R)-4-(fluoromethyl)-5-(4-methanethioylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 353.46 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5R)-4-(fluoromethyl)-5-(4-methanethioylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 58591001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).