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

C27H33FN2O4 — CID 155391199

About [4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

[4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 155391199) has the molecular formula C27H33FN2O4 and a molecular weight of 468.57 g/mol. Its IUPAC name is [4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: [4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 155391199
• Molecular Formula: C27H33FN2O4
• Molecular Weight: 468.57 g/mol
• Exact Mass: 468.24
• IUPAC Name: [4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(OC(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)C(C)(C)C1
• InChI: InChI=1S/C27H33FN2O4/c1-26(2,3)34-24(31)29-16-22(27(4,5)17-29)33-25(32)30-15-14-18-8-6-7-9-21(18)23(30)19-10-12-20(28)13-11-19/h6-13,22-23H,14-17H2,1-5H3/t22?,23-/m0/s1
• InChIKey: ZFNHFXJOUBLFHO-WCSIJFPASA-N
• XLogP: 5.56
• TPSA: 59.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.57
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of [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) is [4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for [4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for [4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CC(OC(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)C(C)(C)C1.

What is the InChIKey of [4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is ZFNHFXJOUBLFHO-WCSIJFPASA-N. The full InChI is InChI=1S/C27H33FN2O4/c1-26(2,3)34-24(31)29-16-22(27(4,5)17-29)33-25(32)30-15-14-18-8-6-7-9-21(18)23(30)19-10-12-20(28)13-11-19/h6-13,22-23H,14-17H2,1-5H3/t22?,23-/m0/s1.

What are the key properties of [4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?

[4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 468.57 g/mol, XLogP of 5.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 155391199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).