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

C21H23FN2O2 — CID 156525529

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

[3-(aminomethyl)cyclobutyl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 156525529) has the molecular formula C21H23FN2O2 and a molecular weight of 354.43 g/mol. Its IUPAC name is [3-(aminomethyl)cyclobutyl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: [3-(aminomethyl)cyclobutyl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 156525529
• Molecular Formula: C21H23FN2O2
• Molecular Weight: 354.43 g/mol
• Exact Mass: 354.17
• IUPAC Name: [3-(aminomethyl)cyclobutyl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: NCC1CC(OC(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)C1
• InChI: InChI=1S/C21H23FN2O2/c22-17-7-5-16(6-8-17)20-19-4-2-1-3-15(19)9-10-24(20)21(25)26-18-11-14(12-18)13-23/h1-8,14,18,20H,9-13,23H2/t14?,18?,20-/m0/s1
• InChIKey: MEFKXBSPOOGAJQ-OQRDJCCKSA-N
• XLogP: 3.65
• TPSA: 55.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	354.43
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)cyclobutyl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of [3-(aminomethyl)cyclobutyl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 156525529) is [3-(aminomethyl)cyclobutyl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for [3-(aminomethyl)cyclobutyl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for [3-(aminomethyl)cyclobutyl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is NCC1CC(OC(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)C1.

What is the InChIKey of [3-(aminomethyl)cyclobutyl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is MEFKXBSPOOGAJQ-OQRDJCCKSA-N. The full InChI is InChI=1S/C21H23FN2O2/c22-17-7-5-16(6-8-17)20-19-4-2-1-3-15(19)9-10-24(20)21(25)26-18-11-14(12-18)13-23/h1-8,14,18,20H,9-13,23H2/t14?,18?,20-/m0/s1.

What are the key properties of [3-(aminomethyl)cyclobutyl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?

[3-(aminomethyl)cyclobutyl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 354.43 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(aminomethyl)cyclobutyl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 156525529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).