tert-butyl (2R,4R)-2-[2-(benzenesulfonamido)ethyl]-4-fluoropyrrolidine-1-carboxylate

C17H25FN2O4S — CID 126627836

IUPACtert-butyl (2R,4R)-2-[2-(benzenesulfonamido)ethyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1CCNS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H25FN2O4S/c1-17(2,3)24-16(21)20-12-13(18)11-14(20)9-10-19-25(22,23)15-7-5-4-6-8-15/h4-8,13-14,19H,9-12H2,1-3H3/t13-,14-/m1/s1
InChIKeyPHQRVSOMGPBGIK-ZIAGYGMSSA-N
MW372.46 g/mol
LogP2.70
Rot. Bonds5

About tert-butyl (2R,4R)-2-[2-(benzenesulfonamido)ethyl]-4-fluoropyrrolidine-1-carboxylate

tert-butyl (2R,4R)-2-[2-(benzenesulfonamido)ethyl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 126627836) has the molecular formula C17H25FN2O4S and a molecular weight of 372.46 g/mol. Its IUPAC name is tert-butyl (2R,4R)-2-[2-(benzenesulfonamido)ethyl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-2-[2-(benzenesulfonamido)ethyl]-4-fluoropyrrolidine-1-carboxylate
PubChem CID126627836
Molecular FormulaC17H25FN2O4S
Molecular Weight372.46 g/mol
Exact Mass372.15
IUPAC Nametert-butyl (2R,4R)-2-[2-(benzenesulfonamido)ethyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1CCNS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H25FN2O4S/c1-17(2,3)24-16(21)20-12-13(18)11-14(20)9-10-19-25(22,23)15-7-5-4-6-8-15/h4-8,13-14,19H,9-12H2,1-3H3/t13-,14-/m1/s1
InChIKeyPHQRVSOMGPBGIK-ZIAGYGMSSA-N
XLogP2.70
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-fluoro-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 75217731
tert-butyl 4-fluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 25001212
(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 24903603
1-O-tert-butyl 2-O-phenacyl (2S,4R)-4-fluoropyrrolidine-1,2-dicarboxylate
CID 11279573
tert-butyl (2S,4S)-2-[[(6-chloropyridazin-3-yl)amino]methyl]-4-fluoropyrrolidine-1-carboxylate
CID 155305608
tert-butyl (2R,5R)-5-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidine-1-carboxylate
CID 134827916
tert-butyl (2R,5S)-5-[(1S)-2-(benzenesulfonyl)-2,2-difluoro-1-hydroxyethyl]-2-ethylpiperazine-1-carboxylate
CID 174154388
tert-butyl (2S,4S)-4-(2-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 177390217
tert-butyl (2R,4S)-2-(3-ethoxy-3-oxopropyl)-4-phenoxypyrrolidine-1-carboxylate
CID 167229169
tert-butyl (2R,4S)-2-(3-hydroxypropyl)-4-phenoxypyrrolidine-1-carboxylate
CID 59838259
tert-butyl (2S)-4-fluoro-2-methylpyrrolidine-1-carboxylate
CID 118296593
(2S,4S)-4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 11012191

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-2-[2-(benzenesulfonamido)ethyl]-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-2-[2-(benzenesulfonamido)ethyl]-4-fluoropyrrolidine-1-carboxylate (CID 126627836) is tert-butyl (2R,4R)-2-[2-(benzenesulfonamido)ethyl]-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-2-[2-(benzenesulfonamido)ethyl]-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-2-[2-(benzenesulfonamido)ethyl]-4-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1CCNS(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl (2R,4R)-2-[2-(benzenesulfonamido)ethyl]-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is PHQRVSOMGPBGIK-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H25FN2O4S/c1-17(2,3)24-16(21)20-12-13(18)11-14(20)9-10-19-25(22,23)15-7-5-4-6-8-15/h4-8,13-14,19H,9-12H2,1-3H3/t13-,14-/m1/s1.
What are the key properties of tert-butyl (2R,4R)-2-[2-(benzenesulfonamido)ethyl]-4-fluoropyrrolidine-1-carboxylate?
tert-butyl (2R,4R)-2-[2-(benzenesulfonamido)ethyl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 372.46 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-2-[2-(benzenesulfonamido)ethyl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 126627836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).