[hydroxy-[3-nitro-4-(trifluoromethyl)phenyl]methyl]-[(3R)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid

C₂₁H₂₂F₃N₂O₉P — CID 91295527

About [hydroxy-[3-nitro-4-(trifluoromethyl)phenyl]methyl]-[(3R)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid

[hydroxy-[3-nitro-4-(trifluoromethyl)phenyl]methyl]-[(3R)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid (PubChem CID 91295527) has the molecular formula C₂₁H₂₂F₃N₂O₉P and a molecular weight of 534.38 g/mol. Its IUPAC name is [hydroxy-[3-nitro-4-(trifluoromethyl)phenyl]methyl]-[(3R)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid.

Molecular Properties

• Compound Name: [hydroxy-[3-nitro-4-(trifluoromethyl)phenyl]methyl]-[(3R)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid
• PubChem CID: 91295527
• Molecular Formula: C₂₁H₂₂F₃N₂O₉P
• Molecular Weight: 534.38 g/mol
• Exact Mass: 534.10
• IUPAC Name: [hydroxy-[3-nitro-4-(trifluoromethyl)phenyl]methyl]-[(3R)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid
• SMILES: COC(=O)[C@@H](CCP(=O)(O)C(O)c1ccc(C(F)(F)F)c([N+](=O)[O-])c1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C21H22F3N2O9P/c1-34-18(27)16(25-20(29)35-12-13-5-3-2-4-6-13)9-10-36(32,33)19(28)14-7-8-15(21(22,23)24)17(11-14)26(30)31/h2-8,11,16,19,28H,9-10,12H2,1H3,(H,25,29)(H,32,33)/t16-,19?/m1/s1
• InChIKey: WEYFQXAMCBMHBM-VTBWFHPJSA-N
• XLogP: 3.73
• TPSA: 165.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.38
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [hydroxy-[3-nitro-4-(trifluoromethyl)phenyl]methyl]-[(3R)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid?

The IUPAC name of [hydroxy-[3-nitro-4-(trifluoromethyl)phenyl]methyl]-[(3R)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid (CID 91295527) is [hydroxy-[3-nitro-4-(trifluoromethyl)phenyl]methyl]-[(3R)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid.

What is the SMILES notation for [hydroxy-[3-nitro-4-(trifluoromethyl)phenyl]methyl]-[(3R)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid?

The canonical SMILES for [hydroxy-[3-nitro-4-(trifluoromethyl)phenyl]methyl]-[(3R)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid is COC(=O)[C@@H](CCP(=O)(O)C(O)c1ccc(C(F)(F)F)c([N+](=O)[O-])c1)NC(=O)OCc1ccccc1.

What is the InChIKey of [hydroxy-[3-nitro-4-(trifluoromethyl)phenyl]methyl]-[(3R)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid?

The InChIKey is WEYFQXAMCBMHBM-VTBWFHPJSA-N. The full InChI is InChI=1S/C21H22F3N2O9P/c1-34-18(27)16(25-20(29)35-12-13-5-3-2-4-6-13)9-10-36(32,33)19(28)14-7-8-15(21(22,23)24)17(11-14)26(30)31/h2-8,11,16,19,28H,9-10,12H2,1H3,(H,25,29)(H,32,33)/t16-,19?/m1/s1.

What are the key properties of [hydroxy-[3-nitro-4-(trifluoromethyl)phenyl]methyl]-[(3R)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid?

[hydroxy-[3-nitro-4-(trifluoromethyl)phenyl]methyl]-[(3R)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid has a molecular weight of 534.38 g/mol, XLogP of 3.73, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [hydroxy-[3-nitro-4-(trifluoromethyl)phenyl]methyl]-[(3R)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid is sourced from PubChem (CID 91295527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 91295527 — identifiers, structure, computed properties (public domain)

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