[(2R,3R,4R)-4-benzoyloxy-1-benzyl-3-fluoropyrrolidin-2-yl]methyl benzoate

C26H24FNO4 — CID 90059647

IUPAC[(2R,3R,4R)-4-benzoyloxy-1-benzyl-3-fluoropyrrolidin-2-yl]methyl benzoate
SMILESO=C(OC[C@@H]1[C@@H](F)[C@H](OC(=O)c2ccccc2)CN1Cc1ccccc1)c1ccccc1
InChIInChI=1S/C26H24FNO4/c27-24-22(18-31-25(29)20-12-6-2-7-13-20)28(16-19-10-4-1-5-11-19)17-23(24)32-26(30)21-14-8-3-9-15-21/h1-15,22-24H,16-18H2/t22-,23-,24-/m1/s1
InChIKeyAHXATOIPUCPRIF-WXFUMESZSA-N
MW433.48 g/mol
LogP4.29
Rot. Bonds7

About [(2R,3R,4R)-4-benzoyloxy-1-benzyl-3-fluoropyrrolidin-2-yl]methyl benzoate

[(2R,3R,4R)-4-benzoyloxy-1-benzyl-3-fluoropyrrolidin-2-yl]methyl benzoate (PubChem CID 90059647) has the molecular formula C26H24FNO4 and a molecular weight of 433.48 g/mol. Its IUPAC name is [(2R,3R,4R)-4-benzoyloxy-1-benzyl-3-fluoropyrrolidin-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4R)-4-benzoyloxy-1-benzyl-3-fluoropyrrolidin-2-yl]methyl benzoate
PubChem CID90059647
Molecular FormulaC26H24FNO4
Molecular Weight433.48 g/mol
Exact Mass433.17
IUPAC Name[(2R,3R,4R)-4-benzoyloxy-1-benzyl-3-fluoropyrrolidin-2-yl]methyl benzoate
SMILESO=C(OC[C@@H]1[C@@H](F)[C@H](OC(=O)c2ccccc2)CN1Cc1ccccc1)c1ccccc1
InChIInChI=1S/C26H24FNO4/c27-24-22(18-31-25(29)20-12-6-2-7-13-20)28(16-19-10-4-1-5-11-19)17-23(24)32-26(30)21-14-8-3-9-15-21/h1-15,22-24H,16-18H2/t22-,23-,24-/m1/s1
InChIKeyAHXATOIPUCPRIF-WXFUMESZSA-N
XLogP4.29
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-4-benzoyloxy-1-benzyl-3-fluoropyrrolidin-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4R)-4-benzoyloxy-1-benzyl-3-fluoropyrrolidin-2-yl]methyl benzoate (CID 90059647) is [(2R,3R,4R)-4-benzoyloxy-1-benzyl-3-fluoropyrrolidin-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4R)-4-benzoyloxy-1-benzyl-3-fluoropyrrolidin-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4R)-4-benzoyloxy-1-benzyl-3-fluoropyrrolidin-2-yl]methyl benzoate is O=C(OC[C@@H]1[C@@H](F)[C@H](OC(=O)c2ccccc2)CN1Cc1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3R,4R)-4-benzoyloxy-1-benzyl-3-fluoropyrrolidin-2-yl]methyl benzoate?
The InChIKey is AHXATOIPUCPRIF-WXFUMESZSA-N. The full InChI is InChI=1S/C26H24FNO4/c27-24-22(18-31-25(29)20-12-6-2-7-13-20)28(16-19-10-4-1-5-11-19)17-23(24)32-26(30)21-14-8-3-9-15-21/h1-15,22-24H,16-18H2/t22-,23-,24-/m1/s1.
What are the key properties of [(2R,3R,4R)-4-benzoyloxy-1-benzyl-3-fluoropyrrolidin-2-yl]methyl benzoate?
[(2R,3R,4R)-4-benzoyloxy-1-benzyl-3-fluoropyrrolidin-2-yl]methyl benzoate has a molecular weight of 433.48 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-4-benzoyloxy-1-benzyl-3-fluoropyrrolidin-2-yl]methyl benzoate is sourced from PubChem (CID 90059647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).