[(3S,4S)-4-fluoropyrrolidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C20H20F2N2O2 — CID 155397374

IUPAC[(3S,4S)-4-fluoropyrrolidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(O[C@H]1CNC[C@@H]1F)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C20H20F2N2O2/c21-15-7-5-14(6-8-15)19-16-4-2-1-3-13(16)9-10-24(19)20(25)26-18-12-23-11-17(18)22/h1-8,17-19,23H,9-12H2/t17-,18-,19-/m0/s1
InChIKeyPMFRCRBWPHIJOK-FHWLQOOXSA-N
MW358.39 g/mol
LogP3.22
Rot. Bonds2

About [(3S,4S)-4-fluoropyrrolidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

[(3S,4S)-4-fluoropyrrolidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 155397374) has the molecular formula C20H20F2N2O2 and a molecular weight of 358.39 g/mol. Its IUPAC name is [(3S,4S)-4-fluoropyrrolidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name[(3S,4S)-4-fluoropyrrolidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID155397374
Molecular FormulaC20H20F2N2O2
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Name[(3S,4S)-4-fluoropyrrolidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(O[C@H]1CNC[C@@H]1F)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C20H20F2N2O2/c21-15-7-5-14(6-8-15)19-16-4-2-1-3-13(16)9-10-24(19)20(25)26-18-12-23-11-17(18)22/h1-8,17-19,23H,9-12H2/t17-,18-,19-/m0/s1
InChIKeyPMFRCRBWPHIJOK-FHWLQOOXSA-N
XLogP3.22
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R,4S)-4-ethenylpyrrolidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155397639
[(1S,2S)-2-aminocyclobutyl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 156525387
[(1R,2S)-2-aminocyclobutyl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 156525166
[(3R)-4,4-difluoropyrrolidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155397604
(1S)-1-(4-fluorophenyl)-N-[(3R,4S)-4-fluoropyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 155397299
ethyl 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21266263
[3-(aminomethyl)cyclobutyl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 156525529
(2,2,2-trifluoroacetyl) (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155390478
piperidin-4-ylmethyl 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155397415
[(3S)-1-methylpiperidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155397491
[(6R,7S)-6-fluoro-1,4-oxazepan-7-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 170451542
[(1S,2S)-2-aminocyclobutyl]methyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 156525171

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-fluoropyrrolidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of [(3S,4S)-4-fluoropyrrolidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 155397374) is [(3S,4S)-4-fluoropyrrolidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for [(3S,4S)-4-fluoropyrrolidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for [(3S,4S)-4-fluoropyrrolidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is O=C(O[C@H]1CNC[C@@H]1F)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1.
What is the InChIKey of [(3S,4S)-4-fluoropyrrolidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is PMFRCRBWPHIJOK-FHWLQOOXSA-N. The full InChI is InChI=1S/C20H20F2N2O2/c21-15-7-5-14(6-8-15)19-16-4-2-1-3-13(16)9-10-24(19)20(25)26-18-12-23-11-17(18)22/h1-8,17-19,23H,9-12H2/t17-,18-,19-/m0/s1.
What are the key properties of [(3S,4S)-4-fluoropyrrolidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
[(3S,4S)-4-fluoropyrrolidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 358.39 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-fluoropyrrolidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 155397374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).