methyl 3-[(2S)-4-benzyl-8-fluoro-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate

C24H26F4N2O5 — CID 118169297

About methyl 3-[(2S)-4-benzyl-8-fluoro-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate

methyl 3-[(2S)-4-benzyl-8-fluoro-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate (PubChem CID 118169297) has the molecular formula C24H26F4N2O5 and a molecular weight of 498.47 g/mol. Its IUPAC name is methyl 3-[(2S)-4-benzyl-8-fluoro-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(2S)-4-benzyl-8-fluoro-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate
• PubChem CID: 118169297
• Molecular Formula: C24H26F4N2O5
• Molecular Weight: 498.47 g/mol
• Exact Mass: 498.18
• IUPAC Name: methyl 3-[(2S)-4-benzyl-8-fluoro-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate
• SMILES: COC(=O)CC[C@H]1CN(Cc2ccccc2)c2cc(NC(=O)OC(C)(C)C(F)(F)F)cc(F)c2O1
• InChI: InChI=1S/C24H26F4N2O5/c1-23(2,24(26,27)28)35-22(32)29-16-11-18(25)21-19(12-16)30(13-15-7-5-4-6-8-15)14-17(34-21)9-10-20(31)33-3/h4-8,11-12,17H,9-10,13-14H2,1-3H3,(H,29,32)/t17-/m0/s1
• InChIKey: LCZBWQBEAIHDSH-KRWDZBQOSA-N
• XLogP: 5.44
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.47
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S)-4-benzyl-8-fluoro-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate?

The IUPAC name of methyl 3-[(2S)-4-benzyl-8-fluoro-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate (CID 118169297) is methyl 3-[(2S)-4-benzyl-8-fluoro-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate.

What is the SMILES notation for methyl 3-[(2S)-4-benzyl-8-fluoro-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate?

The canonical SMILES for methyl 3-[(2S)-4-benzyl-8-fluoro-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate is COC(=O)CC[C@H]1CN(Cc2ccccc2)c2cc(NC(=O)OC(C)(C)C(F)(F)F)cc(F)c2O1.

What is the InChIKey of methyl 3-[(2S)-4-benzyl-8-fluoro-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate?

The InChIKey is LCZBWQBEAIHDSH-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H26F4N2O5/c1-23(2,24(26,27)28)35-22(32)29-16-11-18(25)21-19(12-16)30(13-15-7-5-4-6-8-15)14-17(34-21)9-10-20(31)33-3/h4-8,11-12,17H,9-10,13-14H2,1-3H3,(H,29,32)/t17-/m0/s1.

What are the key properties of methyl 3-[(2S)-4-benzyl-8-fluoro-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate?

methyl 3-[(2S)-4-benzyl-8-fluoro-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate has a molecular weight of 498.47 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(2S)-4-benzyl-8-fluoro-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate is sourced from PubChem (CID 118169297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).