(2,3,4,6-tetrafluoro-5-prop-2-enylphenyl) (2S)-3,3-dicyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C23H27F4NO4 — CID 166899505

About (2,3,4,6-tetrafluoro-5-prop-2-enylphenyl) (2S)-3,3-dicyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

(2,3,4,6-tetrafluoro-5-prop-2-enylphenyl) (2S)-3,3-dicyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 166899505) has the molecular formula C23H27F4NO4 and a molecular weight of 457.46 g/mol. Its IUPAC name is (2,3,4,6-tetrafluoro-5-prop-2-enylphenyl) (2S)-3,3-dicyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: (2,3,4,6-tetrafluoro-5-prop-2-enylphenyl) (2S)-3,3-dicyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 166899505
• Molecular Formula: C23H27F4NO4
• Molecular Weight: 457.46 g/mol
• Exact Mass: 457.19
• IUPAC Name: (2,3,4,6-tetrafluoro-5-prop-2-enylphenyl) (2S)-3,3-dicyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: C=CCc1c(F)c(F)c(F)c(OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C2CC2)C2CC2)c1F
• InChI: InChI=1S/C23H27F4NO4/c1-5-6-13-15(24)17(26)18(27)20(16(13)25)31-21(29)19(28-22(30)32-23(2,3)4)14(11-7-8-11)12-9-10-12/h5,11-12,14,19H,1,6-10H2,2-4H3,(H,28,30)/t19-/m0/s1
• InChIKey: QIHGRZWTBGBWJE-IBGZPJMESA-N
• XLogP: 5.21
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.46
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,6-tetrafluoro-5-prop-2-enylphenyl) (2S)-3,3-dicyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of (2,3,4,6-tetrafluoro-5-prop-2-enylphenyl) (2S)-3,3-dicyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 166899505) is (2,3,4,6-tetrafluoro-5-prop-2-enylphenyl) (2S)-3,3-dicyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for (2,3,4,6-tetrafluoro-5-prop-2-enylphenyl) (2S)-3,3-dicyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for (2,3,4,6-tetrafluoro-5-prop-2-enylphenyl) (2S)-3,3-dicyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is C=CCc1c(F)c(F)c(F)c(OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C2CC2)C2CC2)c1F.

What is the InChIKey of (2,3,4,6-tetrafluoro-5-prop-2-enylphenyl) (2S)-3,3-dicyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is QIHGRZWTBGBWJE-IBGZPJMESA-N. The full InChI is InChI=1S/C23H27F4NO4/c1-5-6-13-15(24)17(26)18(27)20(16(13)25)31-21(29)19(28-22(30)32-23(2,3)4)14(11-7-8-11)12-9-10-12/h5,11-12,14,19H,1,6-10H2,2-4H3,(H,28,30)/t19-/m0/s1.

What are the key properties of (2,3,4,6-tetrafluoro-5-prop-2-enylphenyl) (2S)-3,3-dicyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

(2,3,4,6-tetrafluoro-5-prop-2-enylphenyl) (2S)-3,3-dicyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 457.46 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,6-tetrafluoro-5-prop-2-enylphenyl) (2S)-3,3-dicyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 166899505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).