tert-butyl (3R)-3-[3-(3-fluorophenyl)benzoyl]oxypyrrolidine-1-carboxylate

C22H24FNO4 — CID 149359245

IUPACtert-butyl (3R)-3-[3-(3-fluorophenyl)benzoyl]oxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](OC(=O)c2cccc(-c3cccc(F)c3)c2)C1
InChIInChI=1S/C22H24FNO4/c1-22(2,3)28-21(26)24-11-10-19(14-24)27-20(25)17-8-4-6-15(12-17)16-7-5-9-18(23)13-16/h4-9,12-13,19H,10-11,14H2,1-3H3/t19-/m1/s1
InChIKeyYHOTUYCGAKZZEU-LJQANCHMSA-N
MW385.44 g/mol
LogP4.66
Rot. Bonds3

About tert-butyl (3R)-3-[3-(3-fluorophenyl)benzoyl]oxypyrrolidine-1-carboxylate

tert-butyl (3R)-3-[3-(3-fluorophenyl)benzoyl]oxypyrrolidine-1-carboxylate (PubChem CID 149359245) has the molecular formula C22H24FNO4 and a molecular weight of 385.44 g/mol. Its IUPAC name is tert-butyl (3R)-3-[3-(3-fluorophenyl)benzoyl]oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[3-(3-fluorophenyl)benzoyl]oxypyrrolidine-1-carboxylate
PubChem CID149359245
Molecular FormulaC22H24FNO4
Molecular Weight385.44 g/mol
Exact Mass385.17
IUPAC Nametert-butyl (3R)-3-[3-(3-fluorophenyl)benzoyl]oxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](OC(=O)c2cccc(-c3cccc(F)c3)c2)C1
InChIInChI=1S/C22H24FNO4/c1-22(2,3)28-21(26)24-11-10-19(14-24)27-20(25)17-8-4-6-15(12-17)16-7-5-9-18(23)13-16/h4-9,12-13,19H,10-11,14H2,1-3H3/t19-/m1/s1
InChIKeyYHOTUYCGAKZZEU-LJQANCHMSA-N
XLogP4.66
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[(3-fluorobenzoyl)amino]piperidine-1-carboxylate
CID 53255515
tert-butyl (3R)-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate
CID 71006943
tert-butyl 4-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-2-yl]benzoyl]oxypiperidine-1-carboxylate
CID 164510959
(1-methylpiperidin-4-yl) 3-fluorobenzoate;hydrochloride
CID 2942243
[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 1,5-dimethylpyrazole-3-carboxylate
CID 86953636
tert-butyl 4-benzoyloxy-3-methylpiperidine-1-carboxylate
CID 129278133
tert-butyl 3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 66618671
tert-butyl 2-(3-fluorobenzoyl)morpholine-4-carboxylate
CID 68598494
tert-butyl (3R)-3-acetyloxypyrrolidine-1-carboxylate
CID 13466617
tert-butyl 3-[3-(dimethylcarbamoyl)phenoxy]pyrrolidine-1-carboxylate
CID 176877608
tert-butyl (3S,4R)-4-amino-3-[(3-fluorophenyl)methyl]piperidine-1-carboxylate
CID 123134884
tert-butyl 3-[1-(3-fluorophenyl)ethylamino]pyrrolidine-1-carboxylate
CID 103711103

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[3-(3-fluorophenyl)benzoyl]oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[3-(3-fluorophenyl)benzoyl]oxypyrrolidine-1-carboxylate (CID 149359245) is tert-butyl (3R)-3-[3-(3-fluorophenyl)benzoyl]oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[3-(3-fluorophenyl)benzoyl]oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[3-(3-fluorophenyl)benzoyl]oxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](OC(=O)c2cccc(-c3cccc(F)c3)c2)C1.
What is the InChIKey of tert-butyl (3R)-3-[3-(3-fluorophenyl)benzoyl]oxypyrrolidine-1-carboxylate?
The InChIKey is YHOTUYCGAKZZEU-LJQANCHMSA-N. The full InChI is InChI=1S/C22H24FNO4/c1-22(2,3)28-21(26)24-11-10-19(14-24)27-20(25)17-8-4-6-15(12-17)16-7-5-9-18(23)13-16/h4-9,12-13,19H,10-11,14H2,1-3H3/t19-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[3-(3-fluorophenyl)benzoyl]oxypyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[3-(3-fluorophenyl)benzoyl]oxypyrrolidine-1-carboxylate has a molecular weight of 385.44 g/mol, XLogP of 4.66, 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-[3-(3-fluorophenyl)benzoyl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 149359245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).