1-O-benzyl 2-O-methyl (2R,4S)-4-(4-fluorophenoxy)-2-phenylpyrrolidine-1,2-dicarboxylate

C26H24FNO5 — CID 22865584

IUPAC1-O-benzyl 2-O-methyl (2R,4S)-4-(4-fluorophenoxy)-2-phenylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@]1(c2ccccc2)C[C@H](Oc2ccc(F)cc2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C26H24FNO5/c1-31-24(29)26(20-10-6-3-7-11-20)16-23(33-22-14-12-21(27)13-15-22)17-28(26)25(30)32-18-19-8-4-2-5-9-19/h2-15,23H,16-18H2,1H3/t23-,26+/m0/s1
InChIKeyAKWZQEUAPUANIG-JYFHCDHNSA-N
MW449.48 g/mol
LogP4.68
Rot. Bonds6

About 1-O-benzyl 2-O-methyl (2R,4S)-4-(4-fluorophenoxy)-2-phenylpyrrolidine-1,2-dicarboxylate

1-O-benzyl 2-O-methyl (2R,4S)-4-(4-fluorophenoxy)-2-phenylpyrrolidine-1,2-dicarboxylate (PubChem CID 22865584) has the molecular formula C26H24FNO5 and a molecular weight of 449.48 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl (2R,4S)-4-(4-fluorophenoxy)-2-phenylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl (2R,4S)-4-(4-fluorophenoxy)-2-phenylpyrrolidine-1,2-dicarboxylate
PubChem CID22865584
Molecular FormulaC26H24FNO5
Molecular Weight449.48 g/mol
Exact Mass449.16
IUPAC Name1-O-benzyl 2-O-methyl (2R,4S)-4-(4-fluorophenoxy)-2-phenylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@]1(c2ccccc2)C[C@H](Oc2ccc(F)cc2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C26H24FNO5/c1-31-24(29)26(20-10-6-3-7-11-20)16-23(33-22-14-12-21(27)13-15-22)17-28(26)25(30)32-18-19-8-4-2-5-9-19/h2-15,23H,16-18H2,1H3/t23-,26+/m0/s1
InChIKeyAKWZQEUAPUANIG-JYFHCDHNSA-N
XLogP4.68
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl (2R,4S)-4-(4-fluorophenoxy)-2-phenylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl (2R,4S)-4-(4-fluorophenoxy)-2-phenylpyrrolidine-1,2-dicarboxylate (CID 22865584) is 1-O-benzyl 2-O-methyl (2R,4S)-4-(4-fluorophenoxy)-2-phenylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methyl (2R,4S)-4-(4-fluorophenoxy)-2-phenylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl (2R,4S)-4-(4-fluorophenoxy)-2-phenylpyrrolidine-1,2-dicarboxylate is COC(=O)[C@]1(c2ccccc2)C[C@H](Oc2ccc(F)cc2)CN1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-methyl (2R,4S)-4-(4-fluorophenoxy)-2-phenylpyrrolidine-1,2-dicarboxylate?
The InChIKey is AKWZQEUAPUANIG-JYFHCDHNSA-N. The full InChI is InChI=1S/C26H24FNO5/c1-31-24(29)26(20-10-6-3-7-11-20)16-23(33-22-14-12-21(27)13-15-22)17-28(26)25(30)32-18-19-8-4-2-5-9-19/h2-15,23H,16-18H2,1H3/t23-,26+/m0/s1.
What are the key properties of 1-O-benzyl 2-O-methyl (2R,4S)-4-(4-fluorophenoxy)-2-phenylpyrrolidine-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl (2R,4S)-4-(4-fluorophenoxy)-2-phenylpyrrolidine-1,2-dicarboxylate has a molecular weight of 449.48 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-methyl (2R,4S)-4-(4-fluorophenoxy)-2-phenylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 22865584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).