4-diphenylphosphanyl-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)pyrrolidine-1-carboxylic acid

C23H27N2O3P — CID 91582242

IUPAC4-diphenylphosphanyl-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)pyrrolidine-1-carboxylic acid
SMILESCC(C)C1COC(C2CC(P(c3ccccc3)c3ccccc3)CN2C(=O)O)=N1
InChIInChI=1S/C23H27N2O3P/c1-16(2)20-15-28-22(24-20)21-13-19(14-25(21)23(26)27)29(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,16,19-21H,13-15H2,1-2H3,(H,26,27)
InChIKeyPJHALQUPIZPFIX-UHFFFAOYSA-N
MW410.45 g/mol
LogP3.69
Rot. Bonds5

About 4-diphenylphosphanyl-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)pyrrolidine-1-carboxylic acid

4-diphenylphosphanyl-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)pyrrolidine-1-carboxylic acid (PubChem CID 91582242) has the molecular formula C23H27N2O3P and a molecular weight of 410.45 g/mol. Its IUPAC name is 4-diphenylphosphanyl-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name4-diphenylphosphanyl-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)pyrrolidine-1-carboxylic acid
PubChem CID91582242
Molecular FormulaC23H27N2O3P
Molecular Weight410.45 g/mol
Exact Mass410.18
IUPAC Name4-diphenylphosphanyl-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)pyrrolidine-1-carboxylic acid
SMILESCC(C)C1COC(C2CC(P(c3ccccc3)c3ccccc3)CN2C(=O)O)=N1
InChIInChI=1S/C23H27N2O3P/c1-16(2)20-15-28-22(24-20)21-13-19(14-25(21)23(26)27)29(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,16,19-21H,13-15H2,1-2H3,(H,26,27)
InChIKeyPJHALQUPIZPFIX-UHFFFAOYSA-N
XLogP3.69
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.69
H-Bond Donors ≤ 51
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 4-diphenylphosphanyl-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)pyrrolidine-1-carboxylic acid?
The IUPAC name of 4-diphenylphosphanyl-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)pyrrolidine-1-carboxylic acid (CID 91582242) is 4-diphenylphosphanyl-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 4-diphenylphosphanyl-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for 4-diphenylphosphanyl-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)pyrrolidine-1-carboxylic acid is CC(C)C1COC(C2CC(P(c3ccccc3)c3ccccc3)CN2C(=O)O)=N1.
What is the InChIKey of 4-diphenylphosphanyl-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)pyrrolidine-1-carboxylic acid?
The InChIKey is PJHALQUPIZPFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N2O3P/c1-16(2)20-15-28-22(24-20)21-13-19(14-25(21)23(26)27)29(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,16,19-21H,13-15H2,1-2H3,(H,26,27).
What are the key properties of 4-diphenylphosphanyl-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)pyrrolidine-1-carboxylic acid?
4-diphenylphosphanyl-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)pyrrolidine-1-carboxylic acid has a molecular weight of 410.45 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diphenylphosphanyl-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 91582242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).