tert-butyl 4-[1-(4-fluorophenyl)-3,4-dihydroisoquinolin-3-yl]-3,3-dimethylpyrrolidine-1-carboxylate

C26H31FN2O2 — CID 175775131

IUPACtert-butyl 4-[1-(4-fluorophenyl)-3,4-dihydroisoquinolin-3-yl]-3,3-dimethylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C2Cc3ccccc3C(c3ccc(F)cc3)=N2)C(C)(C)C1
InChIInChI=1S/C26H31FN2O2/c1-25(2,3)31-24(30)29-15-21(26(4,5)16-29)22-14-18-8-6-7-9-20(18)23(28-22)17-10-12-19(27)13-11-17/h6-13,21-22H,14-16H2,1-5H3
InChIKeyXTMGBXGOOGXCQQ-UHFFFAOYSA-N
MW422.54 g/mol
LogP5.48
Rot. Bonds2

About tert-butyl 4-[1-(4-fluorophenyl)-3,4-dihydroisoquinolin-3-yl]-3,3-dimethylpyrrolidine-1-carboxylate

tert-butyl 4-[1-(4-fluorophenyl)-3,4-dihydroisoquinolin-3-yl]-3,3-dimethylpyrrolidine-1-carboxylate (PubChem CID 175775131) has the molecular formula C26H31FN2O2 and a molecular weight of 422.54 g/mol. Its IUPAC name is tert-butyl 4-[1-(4-fluorophenyl)-3,4-dihydroisoquinolin-3-yl]-3,3-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(4-fluorophenyl)-3,4-dihydroisoquinolin-3-yl]-3,3-dimethylpyrrolidine-1-carboxylate
PubChem CID175775131
Molecular FormulaC26H31FN2O2
Molecular Weight422.54 g/mol
Exact Mass422.24
IUPAC Nametert-butyl 4-[1-(4-fluorophenyl)-3,4-dihydroisoquinolin-3-yl]-3,3-dimethylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C2Cc3ccccc3C(c3ccc(F)cc3)=N2)C(C)(C)C1
InChIInChI=1S/C26H31FN2O2/c1-25(2,3)31-24(30)29-15-21(26(4,5)16-29)22-14-18-8-6-7-9-20(18)23(28-22)17-10-12-19(27)13-11-17/h6-13,21-22H,14-16H2,1-5H3
InChIKeyXTMGBXGOOGXCQQ-UHFFFAOYSA-N
XLogP5.48
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.54
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155391199
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(4-fluorophenyl)-3,4-dihydroisoquinolin-3-yl]-3,3-dimethylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(4-fluorophenyl)-3,4-dihydroisoquinolin-3-yl]-3,3-dimethylpyrrolidine-1-carboxylate (CID 175775131) is tert-butyl 4-[1-(4-fluorophenyl)-3,4-dihydroisoquinolin-3-yl]-3,3-dimethylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(4-fluorophenyl)-3,4-dihydroisoquinolin-3-yl]-3,3-dimethylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(4-fluorophenyl)-3,4-dihydroisoquinolin-3-yl]-3,3-dimethylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C2Cc3ccccc3C(c3ccc(F)cc3)=N2)C(C)(C)C1.
What is the InChIKey of tert-butyl 4-[1-(4-fluorophenyl)-3,4-dihydroisoquinolin-3-yl]-3,3-dimethylpyrrolidine-1-carboxylate?
The InChIKey is XTMGBXGOOGXCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN2O2/c1-25(2,3)31-24(30)29-15-21(26(4,5)16-29)22-14-18-8-6-7-9-20(18)23(28-22)17-10-12-19(27)13-11-17/h6-13,21-22H,14-16H2,1-5H3.
What are the key properties of tert-butyl 4-[1-(4-fluorophenyl)-3,4-dihydroisoquinolin-3-yl]-3,3-dimethylpyrrolidine-1-carboxylate?
tert-butyl 4-[1-(4-fluorophenyl)-3,4-dihydroisoquinolin-3-yl]-3,3-dimethylpyrrolidine-1-carboxylate has a molecular weight of 422.54 g/mol, XLogP of 5.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(4-fluorophenyl)-3,4-dihydroisoquinolin-3-yl]-3,3-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 175775131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).