tert-butyl (3R)-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate

C16H22FNO2 — CID 71006943

IUPACtert-butyl (3R)-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Cc2cccc(F)c2)C1
InChIInChI=1S/C16H22FNO2/c1-16(2,3)20-15(19)18-8-7-13(11-18)9-12-5-4-6-14(17)10-12/h4-6,10,13H,7-9,11H2,1-3H3/t13-/m0/s1
InChIKeyLWBSXHBDGCETRG-ZDUSSCGKSA-N
MW279.35 g/mol
LogP3.63
Rot. Bonds2

About tert-butyl (3R)-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate (PubChem CID 71006943) has the molecular formula C16H22FNO2 and a molecular weight of 279.35 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate
PubChem CID71006943
Molecular FormulaC16H22FNO2
Molecular Weight279.35 g/mol
Exact Mass279.16
IUPAC Nametert-butyl (3R)-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Cc2cccc(F)c2)C1
InChIInChI=1S/C16H22FNO2/c1-16(2,3)20-15(19)18-8-7-13(11-18)9-12-5-4-6-14(17)10-12/h4-6,10,13H,7-9,11H2,1-3H3/t13-/m0/s1
InChIKeyLWBSXHBDGCETRG-ZDUSSCGKSA-N
XLogP3.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 3-[(3-aminophenyl)methyl]pyrrolidine-1-carboxylate
CID 45074451
tert-butyl (3S,4R)-4-amino-3-[(3-fluorophenyl)methyl]piperidine-1-carboxylate
CID 123134884
tert-butyl (3S)-3-[(3-diphenylphosphanylphenyl)methyl]pyrrolidine-1-carboxylate;hydroiodide
CID 173128746
2,2,2-trifluoro-1-[(3S)-3-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]ethanone
CID 90117452
tert-butyl 4-[(3-tert-butylphenyl)methyl]piperidine-1-carboxylate
CID 10735287
tert-butyl 3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxylate
CID 170629812
tert-butyl 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]pyrrolidine-1-carboxylate
CID 66974052
[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]phenyl]boronic acid
CID 67451416
tert-butyl (3S)-3-[[(4-fluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97057086
tert-butyl 3-[1-(3-fluorophenyl)ethylamino]pyrrolidine-1-carboxylate
CID 103711103
tert-butyl 3-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111877026
tert-butyl 3-[(5,6-dimethyl-3-pyridinyl)methyl]pyrrolidine-1-carboxylate;sulfane
CID 159206233

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate (CID 71006943) is tert-butyl (3R)-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](Cc2cccc(F)c2)C1.
What is the InChIKey of tert-butyl (3R)-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is LWBSXHBDGCETRG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22FNO2/c1-16(2,3)20-15(19)18-8-7-13(11-18)9-12-5-4-6-14(17)10-12/h4-6,10,13H,7-9,11H2,1-3H3/t13-/m0/s1.
What are the key properties of tert-butyl (3R)-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 279.35 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 71006943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).