methyl (2S,4S)-1-(4-tert-butyl-2,6-dimethylphenyl)sulfinyl-4-fluoropyrrolidine-2-carboxylate

C18H26FNO3S — CID 58382869

IUPACmethyl (2S,4S)-1-(4-tert-butyl-2,6-dimethylphenyl)sulfinyl-4-fluoropyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](F)CN1S(=O)c1c(C)cc(C(C)(C)C)cc1C
InChIInChI=1S/C18H26FNO3S/c1-11-7-13(18(3,4)5)8-12(2)16(11)24(22)20-10-14(19)9-15(20)17(21)23-6/h7-8,14-15H,9-10H2,1-6H3/t14-,15-,24?/m0/s1
InChIKeyGZKQAYONXCWQIX-QZOKSUHYSA-N
MW355.48 g/mol
LogP3.21
Rot. Bonds3

About methyl (2S,4S)-1-(4-tert-butyl-2,6-dimethylphenyl)sulfinyl-4-fluoropyrrolidine-2-carboxylate

methyl (2S,4S)-1-(4-tert-butyl-2,6-dimethylphenyl)sulfinyl-4-fluoropyrrolidine-2-carboxylate (PubChem CID 58382869) has the molecular formula C18H26FNO3S and a molecular weight of 355.48 g/mol. Its IUPAC name is methyl (2S,4S)-1-(4-tert-butyl-2,6-dimethylphenyl)sulfinyl-4-fluoropyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-1-(4-tert-butyl-2,6-dimethylphenyl)sulfinyl-4-fluoropyrrolidine-2-carboxylate
PubChem CID58382869
Molecular FormulaC18H26FNO3S
Molecular Weight355.48 g/mol
Exact Mass355.16
IUPAC Namemethyl (2S,4S)-1-(4-tert-butyl-2,6-dimethylphenyl)sulfinyl-4-fluoropyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](F)CN1S(=O)c1c(C)cc(C(C)(C)C)cc1C
InChIInChI=1S/C18H26FNO3S/c1-11-7-13(18(3,4)5)8-12(2)16(11)24(22)20-10-14(19)9-15(20)17(21)23-6/h7-8,14-15H,9-10H2,1-6H3/t14-,15-,24?/m0/s1
InChIKeyGZKQAYONXCWQIX-QZOKSUHYSA-N
XLogP3.21
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-1-(4-tert-butyl-2,6-dimethylphenyl)sulfinyl-4-fluoropyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-1-(4-tert-butyl-2,6-dimethylphenyl)sulfinyl-4-fluoropyrrolidine-2-carboxylate (CID 58382869) is methyl (2S,4S)-1-(4-tert-butyl-2,6-dimethylphenyl)sulfinyl-4-fluoropyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-1-(4-tert-butyl-2,6-dimethylphenyl)sulfinyl-4-fluoropyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-1-(4-tert-butyl-2,6-dimethylphenyl)sulfinyl-4-fluoropyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](F)CN1S(=O)c1c(C)cc(C(C)(C)C)cc1C.
What is the InChIKey of methyl (2S,4S)-1-(4-tert-butyl-2,6-dimethylphenyl)sulfinyl-4-fluoropyrrolidine-2-carboxylate?
The InChIKey is GZKQAYONXCWQIX-QZOKSUHYSA-N. The full InChI is InChI=1S/C18H26FNO3S/c1-11-7-13(18(3,4)5)8-12(2)16(11)24(22)20-10-14(19)9-15(20)17(21)23-6/h7-8,14-15H,9-10H2,1-6H3/t14-,15-,24?/m0/s1.
What are the key properties of methyl (2S,4S)-1-(4-tert-butyl-2,6-dimethylphenyl)sulfinyl-4-fluoropyrrolidine-2-carboxylate?
methyl (2S,4S)-1-(4-tert-butyl-2,6-dimethylphenyl)sulfinyl-4-fluoropyrrolidine-2-carboxylate has a molecular weight of 355.48 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-1-(4-tert-butyl-2,6-dimethylphenyl)sulfinyl-4-fluoropyrrolidine-2-carboxylate is sourced from PubChem (CID 58382869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).