tert-butyl (3S)-3-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]pyrrolidine-1-carboxylate

C17H24FNO5S — CID 66820815

IUPACtert-butyl (3S)-3-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](C(O)C(F)S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C17H24FNO5S/c1-17(2,3)24-16(21)19-10-9-12(11-19)14(20)15(18)25(22,23)13-7-5-4-6-8-13/h4-8,12,14-15,20H,9-11H2,1-3H3/t12-,14?,15?/m0/s1
InChIKeyMRCYZIOSWMAKTE-GRTSSRMGSA-N
MW373.45 g/mol
LogP2.37
Rot. Bonds4

About tert-butyl (3S)-3-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]pyrrolidine-1-carboxylate (PubChem CID 66820815) has the molecular formula C17H24FNO5S and a molecular weight of 373.45 g/mol. Its IUPAC name is tert-butyl (3S)-3-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]pyrrolidine-1-carboxylate
PubChem CID66820815
Molecular FormulaC17H24FNO5S
Molecular Weight373.45 g/mol
Exact Mass373.14
IUPAC Nametert-butyl (3S)-3-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](C(O)C(F)S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C17H24FNO5S/c1-17(2,3)24-16(21)19-10-9-12(11-19)14(20)15(18)25(22,23)13-7-5-4-6-8-13/h4-8,12,14-15,20H,9-11H2,1-3H3/t12-,14?,15?/m0/s1
InChIKeyMRCYZIOSWMAKTE-GRTSSRMGSA-N
XLogP2.37
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 ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]pyrrolidine-1-carboxylate (CID 66820815) is tert-butyl (3S)-3-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](C(O)C(F)S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of tert-butyl (3S)-3-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]pyrrolidine-1-carboxylate?
The InChIKey is MRCYZIOSWMAKTE-GRTSSRMGSA-N. The full InChI is InChI=1S/C17H24FNO5S/c1-17(2,3)24-16(21)19-10-9-12(11-19)14(20)15(18)25(22,23)13-7-5-4-6-8-13/h4-8,12,14-15,20H,9-11H2,1-3H3/t12-,14?,15?/m0/s1.
What are the key properties of tert-butyl (3S)-3-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]pyrrolidine-1-carboxylate has a molecular weight of 373.45 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66820815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).