(3S)-4-[2-[1-(4-fluorophenyl)-3-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]ethynyl-hydroxyphosphoryl]-3-hydroxybutanoic acid

C23H27FNO5P — CID 15177246

IUPAC(3S)-4-[2-[1-(4-fluorophenyl)-3-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]ethynyl-hydroxyphosphoryl]-3-hydroxybutanoic acid
SMILESCC(C)c1c(C#CP(=O)(O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2n1CCCC2
InChIInChI=1S/C23H27FNO5P/c1-15(2)23-19(10-12-31(29,30)14-18(26)13-21(27)28)22(16-6-8-17(24)9-7-16)20-5-3-4-11-25(20)23/h6-9,15,18,26H,3-5,11,13-14H2,1-2H3,(H,27,28)(H,29,30)/t18-/m0/s1
InChIKeyOXWGQULTVXWEBE-SFHVURJKSA-N
MW447.44 g/mol
LogP4.17
Rot. Bonds6

About (3S)-4-[2-[1-(4-fluorophenyl)-3-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]ethynyl-hydroxyphosphoryl]-3-hydroxybutanoic acid

(3S)-4-[2-[1-(4-fluorophenyl)-3-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]ethynyl-hydroxyphosphoryl]-3-hydroxybutanoic acid (PubChem CID 15177246) has the molecular formula C23H27FNO5P and a molecular weight of 447.44 g/mol. Its IUPAC name is (3S)-4-[2-[1-(4-fluorophenyl)-3-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]ethynyl-hydroxyphosphoryl]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(3S)-4-[2-[1-(4-fluorophenyl)-3-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]ethynyl-hydroxyphosphoryl]-3-hydroxybutanoic acid
PubChem CID15177246
Molecular FormulaC23H27FNO5P
Molecular Weight447.44 g/mol
Exact Mass447.16
IUPAC Name(3S)-4-[2-[1-(4-fluorophenyl)-3-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]ethynyl-hydroxyphosphoryl]-3-hydroxybutanoic acid
SMILESCC(C)c1c(C#CP(=O)(O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2n1CCCC2
InChIInChI=1S/C23H27FNO5P/c1-15(2)23-19(10-12-31(29,30)14-18(26)13-21(27)28)22(16-6-8-17(24)9-7-16)20-5-3-4-11-25(20)23/h6-9,15,18,26H,3-5,11,13-14H2,1-2H3,(H,27,28)(H,29,30)/t18-/m0/s1
InChIKeyOXWGQULTVXWEBE-SFHVURJKSA-N
XLogP4.17
TPSA99.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[2-[1-(4-fluorophenyl)-3-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]ethynyl-hydroxyphosphoryl]-3-hydroxybutanoic acid?
The IUPAC name of (3S)-4-[2-[1-(4-fluorophenyl)-3-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]ethynyl-hydroxyphosphoryl]-3-hydroxybutanoic acid (CID 15177246) is (3S)-4-[2-[1-(4-fluorophenyl)-3-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]ethynyl-hydroxyphosphoryl]-3-hydroxybutanoic acid.
What is the SMILES notation for (3S)-4-[2-[1-(4-fluorophenyl)-3-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]ethynyl-hydroxyphosphoryl]-3-hydroxybutanoic acid?
The canonical SMILES for (3S)-4-[2-[1-(4-fluorophenyl)-3-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]ethynyl-hydroxyphosphoryl]-3-hydroxybutanoic acid is CC(C)c1c(C#CP(=O)(O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2n1CCCC2.
What is the InChIKey of (3S)-4-[2-[1-(4-fluorophenyl)-3-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]ethynyl-hydroxyphosphoryl]-3-hydroxybutanoic acid?
The InChIKey is OXWGQULTVXWEBE-SFHVURJKSA-N. The full InChI is InChI=1S/C23H27FNO5P/c1-15(2)23-19(10-12-31(29,30)14-18(26)13-21(27)28)22(16-6-8-17(24)9-7-16)20-5-3-4-11-25(20)23/h6-9,15,18,26H,3-5,11,13-14H2,1-2H3,(H,27,28)(H,29,30)/t18-/m0/s1.
What are the key properties of (3S)-4-[2-[1-(4-fluorophenyl)-3-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]ethynyl-hydroxyphosphoryl]-3-hydroxybutanoic acid?
(3S)-4-[2-[1-(4-fluorophenyl)-3-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]ethynyl-hydroxyphosphoryl]-3-hydroxybutanoic acid has a molecular weight of 447.44 g/mol, XLogP of 4.17, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[2-[1-(4-fluorophenyl)-3-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]ethynyl-hydroxyphosphoryl]-3-hydroxybutanoic acid is sourced from PubChem (CID 15177246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).