methyl (3S)-2-[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate

C21H24FN2O3+ — CID 8693940

About methyl (3S)-2-[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate

methyl (3S)-2-[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate (PubChem CID 8693940) has the molecular formula C21H24FN2O3+ and a molecular weight of 371.43 g/mol. Its IUPAC name is methyl (3S)-2-[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3S)-2-[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
• PubChem CID: 8693940
• Molecular Formula: C21H24FN2O3+
• Molecular Weight: 371.43 g/mol
• Exact Mass: 371.18
• IUPAC Name: methyl (3S)-2-[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
• SMILES: COC(=O)[C@@H]1Cc2ccccc2C[NH+]1CC(=O)NCCc1ccccc1F
• InChI: InChI=1S/C21H23FN2O3/c1-27-21(26)19-12-16-7-2-3-8-17(16)13-24(19)14-20(25)23-11-10-15-6-4-5-9-18(15)22/h2-9,19H,10-14H2,1H3,(H,23,25)/p+1/t19-/m0/s1
• InChIKey: AHEVQTUUPWIXKE-IBGZPJMESA-O
• XLogP: 0.67
• TPSA: 59.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.43
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2-[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate?

The IUPAC name of methyl (3S)-2-[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate (CID 8693940) is methyl (3S)-2-[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate.

What is the SMILES notation for methyl (3S)-2-[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate?

The canonical SMILES for methyl (3S)-2-[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate is COC(=O)[C@@H]1Cc2ccccc2C[NH+]1CC(=O)NCCc1ccccc1F.

What is the InChIKey of methyl (3S)-2-[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate?

The InChIKey is AHEVQTUUPWIXKE-IBGZPJMESA-O. The full InChI is InChI=1S/C21H23FN2O3/c1-27-21(26)19-12-16-7-2-3-8-17(16)13-24(19)14-20(25)23-11-10-15-6-4-5-9-18(15)22/h2-9,19H,10-14H2,1H3,(H,23,25)/p+1/t19-/m0/s1.

What are the key properties of methyl (3S)-2-[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate?

methyl (3S)-2-[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate has a molecular weight of 371.43 g/mol, XLogP of 0.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-2-[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate is sourced from PubChem (CID 8693940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).