tert-butyl 2-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]pyrrolidine-1-carboxylate

C17H24FNO5S — CID 174643878

IUPACtert-butyl 2-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(O)C(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H24FNO5S/c1-17(2,3)24-16(21)19-11-7-10-13(19)14(20)15(18)25(22,23)12-8-5-4-6-9-12/h4-6,8-9,13-15,20H,7,10-11H2,1-3H3
InChIKeyVNHHANUSALAJRT-UHFFFAOYSA-N
MW373.45 g/mol
LogP2.52
Rot. Bonds4

About tert-butyl 2-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]pyrrolidine-1-carboxylate

tert-butyl 2-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]pyrrolidine-1-carboxylate (PubChem CID 174643878) has the molecular formula C17H24FNO5S and a molecular weight of 373.45 g/mol. Its IUPAC name is tert-butyl 2-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]pyrrolidine-1-carboxylate
PubChem CID174643878
Molecular FormulaC17H24FNO5S
Molecular Weight373.45 g/mol
Exact Mass373.14
IUPAC Nametert-butyl 2-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(O)C(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H24FNO5S/c1-17(2,3)24-16(21)19-11-7-10-13(19)14(20)15(18)25(22,23)12-8-5-4-6-9-12/h4-6,8-9,13-15,20H,7,10-11H2,1-3H3
InChIKeyVNHHANUSALAJRT-UHFFFAOYSA-N
XLogP2.52
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]pyrrolidine-1-carboxylate (CID 174643878) is tert-butyl 2-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C(O)C(F)S(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl 2-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]pyrrolidine-1-carboxylate?
The InChIKey is VNHHANUSALAJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNO5S/c1-17(2,3)24-16(21)19-11-7-10-13(19)14(20)15(18)25(22,23)12-8-5-4-6-9-12/h4-6,8-9,13-15,20H,7,10-11H2,1-3H3.
What are the key properties of tert-butyl 2-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]pyrrolidine-1-carboxylate has a molecular weight of 373.45 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 174643878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).