methyl (2R)-1-[6-[(3R)-3-(4-fluorophenyl)-4-methylpentanoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carbonyl]pyrrolidine-2-carboxylate

C26H31FN2O5 — CID 147428529

About methyl (2R)-1-[6-[(3R)-3-(4-fluorophenyl)-4-methylpentanoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carbonyl]pyrrolidine-2-carboxylate

methyl (2R)-1-[6-[(3R)-3-(4-fluorophenyl)-4-methylpentanoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 147428529) has the molecular formula C26H31FN2O5 and a molecular weight of 470.54 g/mol. Its IUPAC name is methyl (2R)-1-[6-[(3R)-3-(4-fluorophenyl)-4-methylpentanoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2R)-1-[6-[(3R)-3-(4-fluorophenyl)-4-methylpentanoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carbonyl]pyrrolidine-2-carboxylate
• PubChem CID: 147428529
• Molecular Formula: C26H31FN2O5
• Molecular Weight: 470.54 g/mol
• Exact Mass: 470.22
• IUPAC Name: methyl (2R)-1-[6-[(3R)-3-(4-fluorophenyl)-4-methylpentanoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carbonyl]pyrrolidine-2-carboxylate
• SMILES: COC(=O)[C@H]1CCCN1C(=O)c1cc(C(=O)C[C@@H](c2ccc(F)cc2)C(C)C)n2c1COCC2
• InChI: InChI=1S/C26H31FN2O5/c1-16(2)19(17-6-8-18(27)9-7-17)14-24(30)22-13-20(23-15-34-12-11-28(22)23)25(31)29-10-4-5-21(29)26(32)33-3/h6-9,13,16,19,21H,4-5,10-12,14-15H2,1-3H3/t19-,21-/m1/s1
• InChIKey: DTWDXSXONHRJGZ-TZIWHRDSSA-N
• XLogP: 3.95
• TPSA: 77.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.54
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-1-[6-[(3R)-3-(4-fluorophenyl)-4-methylpentanoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carbonyl]pyrrolidine-2-carboxylate?

The IUPAC name of methyl (2R)-1-[6-[(3R)-3-(4-fluorophenyl)-4-methylpentanoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carbonyl]pyrrolidine-2-carboxylate (CID 147428529) is methyl (2R)-1-[6-[(3R)-3-(4-fluorophenyl)-4-methylpentanoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carbonyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for methyl (2R)-1-[6-[(3R)-3-(4-fluorophenyl)-4-methylpentanoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carbonyl]pyrrolidine-2-carboxylate?

The canonical SMILES for methyl (2R)-1-[6-[(3R)-3-(4-fluorophenyl)-4-methylpentanoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carbonyl]pyrrolidine-2-carboxylate is COC(=O)[C@H]1CCCN1C(=O)c1cc(C(=O)C[C@@H](c2ccc(F)cc2)C(C)C)n2c1COCC2.

What is the InChIKey of methyl (2R)-1-[6-[(3R)-3-(4-fluorophenyl)-4-methylpentanoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carbonyl]pyrrolidine-2-carboxylate?

The InChIKey is DTWDXSXONHRJGZ-TZIWHRDSSA-N. The full InChI is InChI=1S/C26H31FN2O5/c1-16(2)19(17-6-8-18(27)9-7-17)14-24(30)22-13-20(23-15-34-12-11-28(22)23)25(31)29-10-4-5-21(29)26(32)33-3/h6-9,13,16,19,21H,4-5,10-12,14-15H2,1-3H3/t19-,21-/m1/s1.

What are the key properties of methyl (2R)-1-[6-[(3R)-3-(4-fluorophenyl)-4-methylpentanoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carbonyl]pyrrolidine-2-carboxylate?

methyl (2R)-1-[6-[(3R)-3-(4-fluorophenyl)-4-methylpentanoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 470.54 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-1-[6-[(3R)-3-(4-fluorophenyl)-4-methylpentanoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 147428529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).