(1R)-1-(2,6-difluorophenyl)propan-1-amine;6-[(2S)-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid

C23H29F2N3O4 — CID 172810545

About (1R)-1-(2,6-difluorophenyl)propan-1-amine;6-[(2S)-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid

(1R)-1-(2,6-difluorophenyl)propan-1-amine;6-[(2S)-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid (PubChem CID 172810545) has the molecular formula C23H29F2N3O4 and a molecular weight of 449.50 g/mol. Its IUPAC name is (1R)-1-(2,6-difluorophenyl)propan-1-amine;6-[(2S)-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid.

Molecular Properties

• Compound Name: (1R)-1-(2,6-difluorophenyl)propan-1-amine;6-[(2S)-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid
• PubChem CID: 172810545
• Molecular Formula: C23H29F2N3O4
• Molecular Weight: 449.50 g/mol
• Exact Mass: 449.21
• IUPAC Name: (1R)-1-(2,6-difluorophenyl)propan-1-amine;6-[(2S)-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid
• SMILES: CC[C@@H](N)c1c(F)cccc1F.C[C@H]1CCCN1C(=O)c1cc(C(=O)O)c2n1CCOC2
• InChI: InChI=1S/C14H18N2O4.C9H11F2N/c1-9-3-2-4-15(9)13(17)11-7-10(14(18)19)12-8-20-6-5-16(11)12;1-2-8(12)9-6(10)4-3-5-7(9)11/h7,9H,2-6,8H2,1H3,(H,18,19);3-5,8H,2,12H2,1H3/t9-;8-/m01/s1
• InChIKey: SCOGZNRNTDGLSV-CRKQZGGQSA-N
• XLogP: 3.72
• TPSA: 97.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.50
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (1R)-1-(2,6-difluorophenyl)propan-1-amine;6-[(2S)-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid (CID 172810545) is (1R)-1-(2,6-difluorophenyl)propan-1-amine;6-[(2S)-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid.

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

The canonical SMILES for (1R)-1-(2,6-difluorophenyl)propan-1-amine;6-[(2S)-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid is CC[C@@H](N)c1c(F)cccc1F.C[C@H]1CCCN1C(=O)c1cc(C(=O)O)c2n1CCOC2.

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

The InChIKey is SCOGZNRNTDGLSV-CRKQZGGQSA-N. The full InChI is InChI=1S/C14H18N2O4.C9H11F2N/c1-9-3-2-4-15(9)13(17)11-7-10(14(18)19)12-8-20-6-5-16(11)12;1-2-8(12)9-6(10)4-3-5-7(9)11/h7,9H,2-6,8H2,1H3,(H,18,19);3-5,8H,2,12H2,1H3/t9-;8-/m01/s1.

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

(1R)-1-(2,6-difluorophenyl)propan-1-amine;6-[(2S)-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid has a molecular weight of 449.50 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-(2,6-difluorophenyl)propan-1-amine;6-[(2S)-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid is sourced from PubChem (CID 172810545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).