1-O-(2-methylpropyl) 2-O-[2-oxo-2-(4-phenylphenyl)ethyl] (2R,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate

C24H27NO6 — CID 7405715

IUPAC1-O-(2-methylpropyl) 2-O-[2-oxo-2-(4-phenylphenyl)ethyl] (2R,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate
SMILESCC(C)COC(=O)N1C[C@@H](O)C[C@@H]1C(=O)OCC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H27NO6/c1-16(2)14-31-24(29)25-13-20(26)12-21(25)23(28)30-15-22(27)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-11,16,20-21,26H,12-15H2,1-2H3/t20-,21+/m0/s1
InChIKeyFEBQQYXKIBEPOF-LEWJYISDSA-N
MW425.48 g/mol
LogP3.31
Rot. Bonds7

About 1-O-(2-methylpropyl) 2-O-[2-oxo-2-(4-phenylphenyl)ethyl] (2R,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate

1-O-(2-methylpropyl) 2-O-[2-oxo-2-(4-phenylphenyl)ethyl] (2R,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate (PubChem CID 7405715) has the molecular formula C24H27NO6 and a molecular weight of 425.48 g/mol. Its IUPAC name is 1-O-(2-methylpropyl) 2-O-[2-oxo-2-(4-phenylphenyl)ethyl] (2R,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-(2-methylpropyl) 2-O-[2-oxo-2-(4-phenylphenyl)ethyl] (2R,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate
PubChem CID7405715
Molecular FormulaC24H27NO6
Molecular Weight425.48 g/mol
Exact Mass425.18
IUPAC Name1-O-(2-methylpropyl) 2-O-[2-oxo-2-(4-phenylphenyl)ethyl] (2R,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate
SMILESCC(C)COC(=O)N1C[C@@H](O)C[C@@H]1C(=O)OCC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H27NO6/c1-16(2)14-31-24(29)25-13-20(26)12-21(25)23(28)30-15-22(27)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-11,16,20-21,26H,12-15H2,1-2H3/t20-,21+/m0/s1
InChIKeyFEBQQYXKIBEPOF-LEWJYISDSA-N
XLogP3.31
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-O-(2-methylpropyl) 2-O-[2-oxo-2-(4-phenylphenyl)ethyl] (2R,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-(2-methylpropyl) 2-O-[2-oxo-2-(4-phenylphenyl)ethyl] (2R,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate (CID 7405715) is 1-O-(2-methylpropyl) 2-O-[2-oxo-2-(4-phenylphenyl)ethyl] (2R,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-(2-methylpropyl) 2-O-[2-oxo-2-(4-phenylphenyl)ethyl] (2R,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-(2-methylpropyl) 2-O-[2-oxo-2-(4-phenylphenyl)ethyl] (2R,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate is CC(C)COC(=O)N1C[C@@H](O)C[C@@H]1C(=O)OCC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-O-(2-methylpropyl) 2-O-[2-oxo-2-(4-phenylphenyl)ethyl] (2R,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate?
The InChIKey is FEBQQYXKIBEPOF-LEWJYISDSA-N. The full InChI is InChI=1S/C24H27NO6/c1-16(2)14-31-24(29)25-13-20(26)12-21(25)23(28)30-15-22(27)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-11,16,20-21,26H,12-15H2,1-2H3/t20-,21+/m0/s1.
What are the key properties of 1-O-(2-methylpropyl) 2-O-[2-oxo-2-(4-phenylphenyl)ethyl] (2R,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate?
1-O-(2-methylpropyl) 2-O-[2-oxo-2-(4-phenylphenyl)ethyl] (2R,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate has a molecular weight of 425.48 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-methylpropyl) 2-O-[2-oxo-2-(4-phenylphenyl)ethyl] (2R,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 7405715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).