[3-carboxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-tris(4-fluorophenyl)phosphanium

C27H28F3NO4P+ — CID 89422753

IUPAC[3-carboxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-tris(4-fluorophenyl)phosphanium
SMILESCC(C)(C)OC(=O)NC(CC[P+](c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C27H27F3NO4P/c1-27(2,3)35-26(34)31-24(25(32)33)16-17-36(21-10-4-18(28)5-11-21,22-12-6-19(29)7-13-22)23-14-8-20(30)9-15-23/h4-15,24H,16-17H2,1-3H3,(H-,31,32,33,34)/p+1
InChIKeyYBTRMYTWVRMEGN-UHFFFAOYSA-O
MW518.49 g/mol
LogP4.77
Rot. Bonds8

About [3-carboxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-tris(4-fluorophenyl)phosphanium

[3-carboxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-tris(4-fluorophenyl)phosphanium (PubChem CID 89422753) has the molecular formula C27H28F3NO4P+ and a molecular weight of 518.49 g/mol. Its IUPAC name is [3-carboxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-tris(4-fluorophenyl)phosphanium.

Molecular Properties

Compound Name[3-carboxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-tris(4-fluorophenyl)phosphanium
PubChem CID89422753
Molecular FormulaC27H28F3NO4P+
Molecular Weight518.49 g/mol
Exact Mass518.17
IUPAC Name[3-carboxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-tris(4-fluorophenyl)phosphanium
SMILESCC(C)(C)OC(=O)NC(CC[P+](c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C27H27F3NO4P/c1-27(2,3)35-26(34)31-24(25(32)33)16-17-36(21-10-4-18(28)5-11-21,22-12-6-19(29)7-13-22)23-14-8-20(30)9-15-23/h4-15,24H,16-17H2,1-3H3,(H-,31,32,33,34)/p+1
InChIKeyYBTRMYTWVRMEGN-UHFFFAOYSA-O
XLogP4.77
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.49
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-carboxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-tris(4-fluorophenyl)phosphanium?
The IUPAC name of [3-carboxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-tris(4-fluorophenyl)phosphanium (CID 89422753) is [3-carboxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-tris(4-fluorophenyl)phosphanium.
What is the SMILES notation for [3-carboxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-tris(4-fluorophenyl)phosphanium?
The canonical SMILES for [3-carboxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-tris(4-fluorophenyl)phosphanium is CC(C)(C)OC(=O)NC(CC[P+](c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)O.
What is the InChIKey of [3-carboxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-tris(4-fluorophenyl)phosphanium?
The InChIKey is YBTRMYTWVRMEGN-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H27F3NO4P/c1-27(2,3)35-26(34)31-24(25(32)33)16-17-36(21-10-4-18(28)5-11-21,22-12-6-19(29)7-13-22)23-14-8-20(30)9-15-23/h4-15,24H,16-17H2,1-3H3,(H-,31,32,33,34)/p+1.
What are the key properties of [3-carboxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-tris(4-fluorophenyl)phosphanium?
[3-carboxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-tris(4-fluorophenyl)phosphanium has a molecular weight of 518.49 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-tris(4-fluorophenyl)phosphanium is sourced from PubChem (CID 89422753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).