tert-butyl (2S)-2-[[4-fluoro-2-(methylsulfonyloxymethyl)phenyl]-hydroxymethyl]pyrrolidine-1-carboxylate

C18H26FNO6S — CID 122493922

IUPACtert-butyl (2S)-2-[[4-fluoro-2-(methylsulfonyloxymethyl)phenyl]-hydroxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(O)c1ccc(F)cc1COS(C)(=O)=O
InChIInChI=1S/C18H26FNO6S/c1-18(2,3)26-17(22)20-9-5-6-15(20)16(21)14-8-7-13(19)10-12(14)11-25-27(4,23)24/h7-8,10,15-16,21H,5-6,9,11H2,1-4H3/t15-,16?/m0/s1
InChIKeyABVHVQCTBAJTSP-VYRBHSGPSA-N
MW403.47 g/mol
LogP2.73
Rot. Bonds5

About tert-butyl (2S)-2-[[4-fluoro-2-(methylsulfonyloxymethyl)phenyl]-hydroxymethyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[4-fluoro-2-(methylsulfonyloxymethyl)phenyl]-hydroxymethyl]pyrrolidine-1-carboxylate (PubChem CID 122493922) has the molecular formula C18H26FNO6S and a molecular weight of 403.47 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-fluoro-2-(methylsulfonyloxymethyl)phenyl]-hydroxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[4-fluoro-2-(methylsulfonyloxymethyl)phenyl]-hydroxymethyl]pyrrolidine-1-carboxylate
PubChem CID122493922
Molecular FormulaC18H26FNO6S
Molecular Weight403.47 g/mol
Exact Mass403.15
IUPAC Nametert-butyl (2S)-2-[[4-fluoro-2-(methylsulfonyloxymethyl)phenyl]-hydroxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(O)c1ccc(F)cc1COS(C)(=O)=O
InChIInChI=1S/C18H26FNO6S/c1-18(2,3)26-17(22)20-9-5-6-15(20)16(21)14-8-7-13(19)10-12(14)11-25-27(4,23)24/h7-8,10,15-16,21H,5-6,9,11H2,1-4H3/t15-,16?/m0/s1
InChIKeyABVHVQCTBAJTSP-VYRBHSGPSA-N
XLogP2.73
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[4-fluoro-2-(methylsulfonyloxymethyl)phenyl]-hydroxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[4-fluoro-2-(methylsulfonyloxymethyl)phenyl]-hydroxymethyl]pyrrolidine-1-carboxylate (CID 122493922) is tert-butyl (2S)-2-[[4-fluoro-2-(methylsulfonyloxymethyl)phenyl]-hydroxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[4-fluoro-2-(methylsulfonyloxymethyl)phenyl]-hydroxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[4-fluoro-2-(methylsulfonyloxymethyl)phenyl]-hydroxymethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(O)c1ccc(F)cc1COS(C)(=O)=O.
What is the InChIKey of tert-butyl (2S)-2-[[4-fluoro-2-(methylsulfonyloxymethyl)phenyl]-hydroxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is ABVHVQCTBAJTSP-VYRBHSGPSA-N. The full InChI is InChI=1S/C18H26FNO6S/c1-18(2,3)26-17(22)20-9-5-6-15(20)16(21)14-8-7-13(19)10-12(14)11-25-27(4,23)24/h7-8,10,15-16,21H,5-6,9,11H2,1-4H3/t15-,16?/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[4-fluoro-2-(methylsulfonyloxymethyl)phenyl]-hydroxymethyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[4-fluoro-2-(methylsulfonyloxymethyl)phenyl]-hydroxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 403.47 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[4-fluoro-2-(methylsulfonyloxymethyl)phenyl]-hydroxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 122493922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).