tert-butyl (3R)-3-[(4-fluorophenyl)methylsulfonyl]-2-methylpyrrolidine-1-carboxylate

C17H24FNO4S — CID 67651484

IUPACtert-butyl (3R)-3-[(4-fluorophenyl)methylsulfonyl]-2-methylpyrrolidine-1-carboxylate
SMILESCC1[C@H](S(=O)(=O)Cc2ccc(F)cc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H24FNO4S/c1-12-15(9-10-19(12)16(20)23-17(2,3)4)24(21,22)11-13-5-7-14(18)8-6-13/h5-8,12,15H,9-11H2,1-4H3/t12?,15-/m1/s1
InChIKeyARPPWZVBPYGKMG-WPZCJLIBSA-N
MW357.45 g/mol
LogP3.14
Rot. Bonds3

About tert-butyl (3R)-3-[(4-fluorophenyl)methylsulfonyl]-2-methylpyrrolidine-1-carboxylate

tert-butyl (3R)-3-[(4-fluorophenyl)methylsulfonyl]-2-methylpyrrolidine-1-carboxylate (PubChem CID 67651484) has the molecular formula C17H24FNO4S and a molecular weight of 357.45 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(4-fluorophenyl)methylsulfonyl]-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(4-fluorophenyl)methylsulfonyl]-2-methylpyrrolidine-1-carboxylate
PubChem CID67651484
Molecular FormulaC17H24FNO4S
Molecular Weight357.45 g/mol
Exact Mass357.14
IUPAC Nametert-butyl (3R)-3-[(4-fluorophenyl)methylsulfonyl]-2-methylpyrrolidine-1-carboxylate
SMILESCC1[C@H](S(=O)(=O)Cc2ccc(F)cc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H24FNO4S/c1-12-15(9-10-19(12)16(20)23-17(2,3)4)24(21,22)11-13-5-7-14(18)8-6-13/h5-8,12,15H,9-11H2,1-4H3/t12?,15-/m1/s1
InChIKeyARPPWZVBPYGKMG-WPZCJLIBSA-N
XLogP3.14
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (E)-2-(3-(4-fluorophenyl)allyl)pyrrolidine-1-carboxylate
CID 19367165
tert-butyl N-benzyl-N-[[(3S)-4-fluoro-1,1-dioxo-3,6-dihydro-2H-thiopyran-3-yl]methyl]carbamate
CID 139044803
tert-butyl (Z)-2-(3-(4-fluorophenyl)allyl)pyrrolidine-1-carboxylate
CID 156025037
Tert-butyl 3-(2,2-difluoro-2-(phenylsulfonyl)ethyl)-4-methylpyrrolidine-1-carboxylate
CID 163297752
7-tert-Butoxycarbonyl-2-p-tolylsulfonyl-7-azabicyclo[2.2.1]-hepta-2-ene
CID 14936170
1-[4-(4-Fluorophenyl)-2-methylpyrrolidin-1-yl]-2-(2-methylpropylsulfonyl)ethanone
CID 72041322
ethyl (7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carboxylate
CID 164628418
1-[2-(2-Fluorophenyl)-4-methylpyrrolidin-1-yl]-2-(propane-1-sulfonyl)ethan-1-one
CID 71870623
Tert-butyl 4-((4-(trifluoromethyl)phenyl)sulfonyl)piperidine-1-carboxylate
CID 18538712
1-(Tert-butoxycarbonyl)-4-(2-fluorobenzylsulfonyl)piperidine
CID 22248153
1-(tert-Butoxycarbonyl)-4-(2-fluorobenzylthio)piperidine
CID 22248258
Tert-butyl 4-[(2-fluorophenyl)methylsulfinyl]piperidine-1-carboxylate
CID 23594867

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(4-fluorophenyl)methylsulfonyl]-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(4-fluorophenyl)methylsulfonyl]-2-methylpyrrolidine-1-carboxylate (CID 67651484) is tert-butyl (3R)-3-[(4-fluorophenyl)methylsulfonyl]-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(4-fluorophenyl)methylsulfonyl]-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(4-fluorophenyl)methylsulfonyl]-2-methylpyrrolidine-1-carboxylate is CC1[C@H](S(=O)(=O)Cc2ccc(F)cc2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3R)-3-[(4-fluorophenyl)methylsulfonyl]-2-methylpyrrolidine-1-carboxylate?
The InChIKey is ARPPWZVBPYGKMG-WPZCJLIBSA-N. The full InChI is InChI=1S/C17H24FNO4S/c1-12-15(9-10-19(12)16(20)23-17(2,3)4)24(21,22)11-13-5-7-14(18)8-6-13/h5-8,12,15H,9-11H2,1-4H3/t12?,15-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(4-fluorophenyl)methylsulfonyl]-2-methylpyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[(4-fluorophenyl)methylsulfonyl]-2-methylpyrrolidine-1-carboxylate has a molecular weight of 357.45 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(4-fluorophenyl)methylsulfonyl]-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 67651484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).