tert-butyl (3R,4R)-3-acetyloxy-4-(4-fluorophenoxy)pyrrolidine-1-carboxylate

C17H22FNO5 — CID 175661853

IUPACtert-butyl (3R,4R)-3-acetyloxy-4-(4-fluorophenoxy)pyrrolidine-1-carboxylate
SMILESCC(=O)O[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1Oc1ccc(F)cc1
InChIInChI=1S/C17H22FNO5/c1-11(20)22-14-9-19(16(21)24-17(2,3)4)10-15(14)23-13-7-5-12(18)6-8-13/h5-8,14-15H,9-10H2,1-4H3/t14-,15-/m1/s1
InChIKeyRLZIYJCUUSVSSP-HUUCEWRRSA-N
MW339.36 g/mol
LogP2.76
Rot. Bonds3

About tert-butyl (3R,4R)-3-acetyloxy-4-(4-fluorophenoxy)pyrrolidine-1-carboxylate

tert-butyl (3R,4R)-3-acetyloxy-4-(4-fluorophenoxy)pyrrolidine-1-carboxylate (PubChem CID 175661853) has the molecular formula C17H22FNO5 and a molecular weight of 339.36 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-acetyloxy-4-(4-fluorophenoxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-acetyloxy-4-(4-fluorophenoxy)pyrrolidine-1-carboxylate
PubChem CID175661853
Molecular FormulaC17H22FNO5
Molecular Weight339.36 g/mol
Exact Mass339.15
IUPAC Nametert-butyl (3R,4R)-3-acetyloxy-4-(4-fluorophenoxy)pyrrolidine-1-carboxylate
SMILESCC(=O)O[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1Oc1ccc(F)cc1
InChIInChI=1S/C17H22FNO5/c1-11(20)22-14-9-19(16(21)24-17(2,3)4)10-15(14)23-13-7-5-12(18)6-8-13/h5-8,14-15H,9-10H2,1-4H3/t14-,15-/m1/s1
InChIKeyRLZIYJCUUSVSSP-HUUCEWRRSA-N
XLogP2.76
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3R,4R)-3-[3-[(4-fluorophenoxy)sulfonylamino]phenoxy]-4-methoxypyrrolidine-1-carboxylate
CID 142424310
tert-butyl (3R,4S)-3-(4-chloro-3-fluorophenoxy)-4-hydroxypyrrolidine-1-carboxylate
CID 131733492
tert-butyl (3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazine-1-carboxylate
CID 171770663
tert-butyl 3-(4-hydroxyphenoxy)azetidine-1-carboxylate
CID 162516277
tert-butyl (3S,4S)-3-acetyloxy-4-[5-fluoro-2-(hydroxyamino)anilino]piperidine-1-carboxylate
CID 88874835
tert-butyl 4-[2-(4-fluorophenoxy)ethyl]piperidine-1-carboxylate
CID 58808104
tert-butyl 3-(4-fluorophenoxy)-3-methylazetidine-1-carboxylate
CID 162385912
(3S,4S)-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51557047
(2R,4R)-4-(4-fluorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 98006168
tert-butyl 4-(4-aminophenoxy)-3-fluoropiperidine-1-carboxylate
CID 142395386
1-O-tert-butyl 2-O-methyl (4S)-4-(4-fluorophenoxy)pyrrolidine-1,2-dicarboxylate
CID 129043844
tert-butyl (3R,4S)-4-amino-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 58356142

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-acetyloxy-4-(4-fluorophenoxy)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-acetyloxy-4-(4-fluorophenoxy)pyrrolidine-1-carboxylate (CID 175661853) is tert-butyl (3R,4R)-3-acetyloxy-4-(4-fluorophenoxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-acetyloxy-4-(4-fluorophenoxy)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-acetyloxy-4-(4-fluorophenoxy)pyrrolidine-1-carboxylate is CC(=O)O[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1Oc1ccc(F)cc1.
What is the InChIKey of tert-butyl (3R,4R)-3-acetyloxy-4-(4-fluorophenoxy)pyrrolidine-1-carboxylate?
The InChIKey is RLZIYJCUUSVSSP-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H22FNO5/c1-11(20)22-14-9-19(16(21)24-17(2,3)4)10-15(14)23-13-7-5-12(18)6-8-13/h5-8,14-15H,9-10H2,1-4H3/t14-,15-/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3-acetyloxy-4-(4-fluorophenoxy)pyrrolidine-1-carboxylate?
tert-butyl (3R,4R)-3-acetyloxy-4-(4-fluorophenoxy)pyrrolidine-1-carboxylate has a molecular weight of 339.36 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-acetyloxy-4-(4-fluorophenoxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 175661853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).