6-[(2S)-2-methylpyrrolidine-1-carbonyl]-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid

C23H26F3N3O4 — CID 150067574

About 6-[(2S)-2-methylpyrrolidine-1-carbonyl]-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid

6-[(2S)-2-methylpyrrolidine-1-carbonyl]-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid (PubChem CID 150067574) has the molecular formula C23H26F3N3O4 and a molecular weight of 465.47 g/mol. Its IUPAC name is 6-[(2S)-2-methylpyrrolidine-1-carbonyl]-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid.

Molecular Properties

• Compound Name: 6-[(2S)-2-methylpyrrolidine-1-carbonyl]-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid
• PubChem CID: 150067574
• Molecular Formula: C23H26F3N3O4
• Molecular Weight: 465.47 g/mol
• Exact Mass: 465.19
• IUPAC Name: 6-[(2S)-2-methylpyrrolidine-1-carbonyl]-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid
• SMILES: CC[C@H](c1ccc(C(F)(F)F)nc1)C1OCCn2c(C(=O)N3CCC[C@@H]3C)cc(C(=O)O)c21
• InChI: InChI=1S/C23H26F3N3O4/c1-3-15(14-6-7-18(27-12-14)23(24,25)26)20-19-16(22(31)32)11-17(29(19)9-10-33-20)21(30)28-8-4-5-13(28)2/h6-7,11-13,15,20H,3-5,8-10H2,1-2H3,(H,31,32)/t13-,15+,20?/m0/s1
• InChIKey: DOPATXOIYBXCIL-VOXKTVDUSA-N
• XLogP: 4.49
• TPSA: 84.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.47
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-methylpyrrolidine-1-carbonyl]-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid?

The IUPAC name of 6-[(2S)-2-methylpyrrolidine-1-carbonyl]-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid (CID 150067574) is 6-[(2S)-2-methylpyrrolidine-1-carbonyl]-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid.

What is the SMILES notation for 6-[(2S)-2-methylpyrrolidine-1-carbonyl]-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid?

The canonical SMILES for 6-[(2S)-2-methylpyrrolidine-1-carbonyl]-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid is CC[C@H](c1ccc(C(F)(F)F)nc1)C1OCCn2c(C(=O)N3CCC[C@@H]3C)cc(C(=O)O)c21.

What is the InChIKey of 6-[(2S)-2-methylpyrrolidine-1-carbonyl]-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid?

The InChIKey is DOPATXOIYBXCIL-VOXKTVDUSA-N. The full InChI is InChI=1S/C23H26F3N3O4/c1-3-15(14-6-7-18(27-12-14)23(24,25)26)20-19-16(22(31)32)11-17(29(19)9-10-33-20)21(30)28-8-4-5-13(28)2/h6-7,11-13,15,20H,3-5,8-10H2,1-2H3,(H,31,32)/t13-,15+,20?/m0/s1.

What are the key properties of 6-[(2S)-2-methylpyrrolidine-1-carbonyl]-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid?

6-[(2S)-2-methylpyrrolidine-1-carbonyl]-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid has a molecular weight of 465.47 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2S)-2-methylpyrrolidine-1-carbonyl]-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid is sourced from PubChem (CID 150067574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).