[3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]cyclobutyl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C28H39FN2O3Si — CID 156795919

IUPAC[3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]cyclobutyl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)[Si](C)(C)OCCNC1CC(OC(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)C1
InChIInChI=1S/C28H39FN2O3Si/c1-28(2,3)35(4,5)33-17-15-30-23-18-24(19-23)34-27(32)31-16-14-20-8-6-7-9-25(20)26(31)21-10-12-22(29)13-11-21/h6-13,23-24,26,30H,14-19H2,1-5H3/t23?,24?,26-/m0/s1
InChIKeyWMCKCLNAIJBBQU-RSMFLLDRSA-N
MW498.72 g/mol
LogP6.05
Rot. Bonds7

About [3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]cyclobutyl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

[3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]cyclobutyl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 156795919) has the molecular formula C28H39FN2O3Si and a molecular weight of 498.72 g/mol. Its IUPAC name is [3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]cyclobutyl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name[3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]cyclobutyl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID156795919
Molecular FormulaC28H39FN2O3Si
Molecular Weight498.72 g/mol
Exact Mass498.27
IUPAC Name[3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]cyclobutyl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)[Si](C)(C)OCCNC1CC(OC(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)C1
InChIInChI=1S/C28H39FN2O3Si/c1-28(2,3)35(4,5)33-17-15-30-23-18-24(19-23)34-27(32)31-16-14-20-8-6-7-9-25(20)26(31)21-10-12-22(29)13-11-21/h6-13,23-24,26,30H,14-19H2,1-5H3/t23?,24?,26-/m0/s1
InChIKeyWMCKCLNAIJBBQU-RSMFLLDRSA-N
XLogP6.05
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.72
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]cyclobutyl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of [3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]cyclobutyl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 156795919) is [3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]cyclobutyl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for [3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]cyclobutyl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for [3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]cyclobutyl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)[Si](C)(C)OCCNC1CC(OC(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)C1.
What is the InChIKey of [3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]cyclobutyl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is WMCKCLNAIJBBQU-RSMFLLDRSA-N. The full InChI is InChI=1S/C28H39FN2O3Si/c1-28(2,3)35(4,5)33-17-15-30-23-18-24(19-23)34-27(32)31-16-14-20-8-6-7-9-25(20)26(31)21-10-12-22(29)13-11-21/h6-13,23-24,26,30H,14-19H2,1-5H3/t23?,24?,26-/m0/s1.
What are the key properties of [3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]cyclobutyl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
[3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]cyclobutyl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 498.72 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]cyclobutyl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 156795919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).