[(2S)-3-carboxy-2-hydroxypropyl]-[3-[3-(4-fluorophenyl)-1-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]propoxy]-oxophosphanium

C24H32FNO5P+ — CID 67908058

IUPAC[(2S)-3-carboxy-2-hydroxypropyl]-[3-[3-(4-fluorophenyl)-1-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]propoxy]-oxophosphanium
SMILESCC(C)c1c(CCCO[P+](=O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)n2c1CCCC2
InChIInChI=1S/C24H31FNO5P/c1-16(2)23-20(6-5-13-31-32(30)15-19(27)14-22(28)29)24(17-8-10-18(25)11-9-17)26-12-4-3-7-21(23)26/h8-11,16,19,27H,3-7,12-15H2,1-2H3/p+1/t19-/m0/s1
InChIKeyUAVNQSNEKQJLJU-IBGZPJMESA-O
MW464.49 g/mol
LogP5.28
Rot. Bonds11

About [(2S)-3-carboxy-2-hydroxypropyl]-[3-[3-(4-fluorophenyl)-1-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]propoxy]-oxophosphanium

[(2S)-3-carboxy-2-hydroxypropyl]-[3-[3-(4-fluorophenyl)-1-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]propoxy]-oxophosphanium (PubChem CID 67908058) has the molecular formula C24H32FNO5P+ and a molecular weight of 464.49 g/mol. Its IUPAC name is [(2S)-3-carboxy-2-hydroxypropyl]-[3-[3-(4-fluorophenyl)-1-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]propoxy]-oxophosphanium.

Molecular Properties

Compound Name[(2S)-3-carboxy-2-hydroxypropyl]-[3-[3-(4-fluorophenyl)-1-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]propoxy]-oxophosphanium
PubChem CID67908058
Molecular FormulaC24H32FNO5P+
Molecular Weight464.49 g/mol
Exact Mass464.20
IUPAC Name[(2S)-3-carboxy-2-hydroxypropyl]-[3-[3-(4-fluorophenyl)-1-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]propoxy]-oxophosphanium
SMILESCC(C)c1c(CCCO[P+](=O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)n2c1CCCC2
InChIInChI=1S/C24H31FNO5P/c1-16(2)23-20(6-5-13-31-32(30)15-19(27)14-22(28)29)24(17-8-10-18(25)11-9-17)26-12-4-3-7-21(23)26/h8-11,16,19,27H,3-7,12-15H2,1-2H3/p+1/t19-/m0/s1
InChIKeyUAVNQSNEKQJLJU-IBGZPJMESA-O
XLogP5.28
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.49
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-carboxy-2-hydroxypropyl]-[3-[3-(4-fluorophenyl)-1-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]propoxy]-oxophosphanium?
The IUPAC name of [(2S)-3-carboxy-2-hydroxypropyl]-[3-[3-(4-fluorophenyl)-1-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]propoxy]-oxophosphanium (CID 67908058) is [(2S)-3-carboxy-2-hydroxypropyl]-[3-[3-(4-fluorophenyl)-1-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]propoxy]-oxophosphanium.
What is the SMILES notation for [(2S)-3-carboxy-2-hydroxypropyl]-[3-[3-(4-fluorophenyl)-1-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]propoxy]-oxophosphanium?
The canonical SMILES for [(2S)-3-carboxy-2-hydroxypropyl]-[3-[3-(4-fluorophenyl)-1-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]propoxy]-oxophosphanium is CC(C)c1c(CCCO[P+](=O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)n2c1CCCC2.
What is the InChIKey of [(2S)-3-carboxy-2-hydroxypropyl]-[3-[3-(4-fluorophenyl)-1-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]propoxy]-oxophosphanium?
The InChIKey is UAVNQSNEKQJLJU-IBGZPJMESA-O. The full InChI is InChI=1S/C24H31FNO5P/c1-16(2)23-20(6-5-13-31-32(30)15-19(27)14-22(28)29)24(17-8-10-18(25)11-9-17)26-12-4-3-7-21(23)26/h8-11,16,19,27H,3-7,12-15H2,1-2H3/p+1/t19-/m0/s1.
What are the key properties of [(2S)-3-carboxy-2-hydroxypropyl]-[3-[3-(4-fluorophenyl)-1-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]propoxy]-oxophosphanium?
[(2S)-3-carboxy-2-hydroxypropyl]-[3-[3-(4-fluorophenyl)-1-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]propoxy]-oxophosphanium has a molecular weight of 464.49 g/mol, XLogP of 5.28, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-carboxy-2-hydroxypropyl]-[3-[3-(4-fluorophenyl)-1-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]propoxy]-oxophosphanium is sourced from PubChem (CID 67908058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).