3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanoic acid

C21H21BrFNO4 — CID 58109735

About 3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanoic acid

3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanoic acid (PubChem CID 58109735) has the molecular formula C21H21BrFNO4 and a molecular weight of 450.30 g/mol. Its IUPAC name is 3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanoic acid
• PubChem CID: 58109735
• Molecular Formula: C21H21BrFNO4
• Molecular Weight: 450.30 g/mol
• Exact Mass: 449.06
• IUPAC Name: 3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanoic acid
• SMILES: C[C@@H](c1ccc(Br)cc1)N1CC[C@](CCC(=O)O)(c2ccc(F)cc2)OC1=O
• InChI: InChI=1S/C21H21BrFNO4/c1-14(15-2-6-17(22)7-3-15)24-13-12-21(28-20(24)27,11-10-19(25)26)16-4-8-18(23)9-5-16/h2-9,14H,10-13H2,1H3,(H,25,26)/t14-,21+/m0/s1
• InChIKey: PSWKJODLGPFRLB-LHSJRXKWSA-N
• XLogP: 5.25
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.30
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanoic acid?

The IUPAC name of 3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanoic acid (CID 58109735) is 3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanoic acid.

What is the SMILES notation for 3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanoic acid?

The canonical SMILES for 3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanoic acid is C[C@@H](c1ccc(Br)cc1)N1CC[C@](CCC(=O)O)(c2ccc(F)cc2)OC1=O.

What is the InChIKey of 3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanoic acid?

The InChIKey is PSWKJODLGPFRLB-LHSJRXKWSA-N. The full InChI is InChI=1S/C21H21BrFNO4/c1-14(15-2-6-17(22)7-3-15)24-13-12-21(28-20(24)27,11-10-19(25)26)16-4-8-18(23)9-5-16/h2-9,14H,10-13H2,1H3,(H,25,26)/t14-,21+/m0/s1.

What are the key properties of 3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanoic acid?

3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanoic acid has a molecular weight of 450.30 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanoic acid is sourced from PubChem (CID 58109735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).