[2-(2,5-difluorophenyl)-2-oxoethyl] 3-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C₁₉H₂₅F₂NO₆ — CID 90457800

About [2-(2,5-difluorophenyl)-2-oxoethyl] 3-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[2-(2,5-difluorophenyl)-2-oxoethyl] 3-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 90457800) has the molecular formula C₁₉H₂₅F₂NO₆ and a molecular weight of 401.41 g/mol. Its IUPAC name is [2-(2,5-difluorophenyl)-2-oxoethyl] 3-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

• Compound Name: [2-(2,5-difluorophenyl)-2-oxoethyl] 3-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• PubChem CID: 90457800
• Molecular Formula: C₁₉H₂₅F₂NO₆
• Molecular Weight: 401.41 g/mol
• Exact Mass: 401.16
• IUPAC Name: [2-(2,5-difluorophenyl)-2-oxoethyl] 3-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• SMILES: COC(C)(C)C(NC(=O)OC(C)(C)C)C(=O)OCC(=O)c1cc(F)ccc1F
• InChI: InChI=1S/C19H25F2NO6/c1-18(2,3)28-17(25)22-15(19(4,5)26-6)16(24)27-10-14(23)12-9-11(20)7-8-13(12)21/h7-9,15H,10H2,1-6H3,(H,22,25)
• InChIKey: KLPGGWGPBXHPGR-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 90.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.41
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-difluorophenyl)-2-oxoethyl] 3-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The IUPAC name of [2-(2,5-difluorophenyl)-2-oxoethyl] 3-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 90457800) is [2-(2,5-difluorophenyl)-2-oxoethyl] 3-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

What is the SMILES notation for [2-(2,5-difluorophenyl)-2-oxoethyl] 3-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The canonical SMILES for [2-(2,5-difluorophenyl)-2-oxoethyl] 3-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is COC(C)(C)C(NC(=O)OC(C)(C)C)C(=O)OCC(=O)c1cc(F)ccc1F.

What is the InChIKey of [2-(2,5-difluorophenyl)-2-oxoethyl] 3-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The InChIKey is KLPGGWGPBXHPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2NO6/c1-18(2,3)28-17(25)22-15(19(4,5)26-6)16(24)27-10-14(23)12-9-11(20)7-8-13(12)21/h7-9,15H,10H2,1-6H3,(H,22,25).

What are the key properties of [2-(2,5-difluorophenyl)-2-oxoethyl] 3-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

[2-(2,5-difluorophenyl)-2-oxoethyl] 3-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 401.41 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,5-difluorophenyl)-2-oxoethyl] 3-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 90457800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 90457800 — identifiers, structure, computed properties (public domain)

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