(2-hydroxy-2,2-diphenylacetyl) (2R,3R,4R)-3-benzoyloxy-2-(fluoromethyl)-4-hydroxypyrrolidine-1-carboxylate

C27H24FNO7 — CID 139999597

IUPAC(2-hydroxy-2,2-diphenylacetyl) (2R,3R,4R)-3-benzoyloxy-2-(fluoromethyl)-4-hydroxypyrrolidine-1-carboxylate
SMILESO=C(O[C@H]1[C@H](O)CN(C(=O)OC(=O)C(O)(c2ccccc2)c2ccccc2)[C@H]1CF)c1ccccc1
InChIInChI=1S/C27H24FNO7/c28-16-21-23(35-24(31)18-10-4-1-5-11-18)22(30)17-29(21)26(33)36-25(32)27(34,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21-23,30,34H,16-17H2/t21-,22+,23+/m0/s1
InChIKeyKJUUVQVXNRYUBI-YTFSRNRJSA-N
MW493.49 g/mol
LogP2.83
Rot. Bonds6

About (2-hydroxy-2,2-diphenylacetyl) (2R,3R,4R)-3-benzoyloxy-2-(fluoromethyl)-4-hydroxypyrrolidine-1-carboxylate

(2-hydroxy-2,2-diphenylacetyl) (2R,3R,4R)-3-benzoyloxy-2-(fluoromethyl)-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 139999597) has the molecular formula C27H24FNO7 and a molecular weight of 493.49 g/mol. Its IUPAC name is (2-hydroxy-2,2-diphenylacetyl) (2R,3R,4R)-3-benzoyloxy-2-(fluoromethyl)-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(2-hydroxy-2,2-diphenylacetyl) (2R,3R,4R)-3-benzoyloxy-2-(fluoromethyl)-4-hydroxypyrrolidine-1-carboxylate
PubChem CID139999597
Molecular FormulaC27H24FNO7
Molecular Weight493.49 g/mol
Exact Mass493.15
IUPAC Name(2-hydroxy-2,2-diphenylacetyl) (2R,3R,4R)-3-benzoyloxy-2-(fluoromethyl)-4-hydroxypyrrolidine-1-carboxylate
SMILESO=C(O[C@H]1[C@H](O)CN(C(=O)OC(=O)C(O)(c2ccccc2)c2ccccc2)[C@H]1CF)c1ccccc1
InChIInChI=1S/C27H24FNO7/c28-16-21-23(35-24(31)18-10-4-1-5-11-18)22(30)17-29(21)26(33)36-25(32)27(34,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21-23,30,34H,16-17H2/t21-,22+,23+/m0/s1
InChIKeyKJUUVQVXNRYUBI-YTFSRNRJSA-N
XLogP2.83
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.49
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[1-(2-Fluoroethyl)pyrrolidin-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 44360182
[1-[(4-Fluorophenyl)methyl]pyrrolidin-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 44360505
[1-(1-Fluoropropan-2-yl)pyrrolidin-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 44360507
[1-(3-Fluoropropyl)pyrrolidin-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 44360525
1-Pyrrolidinepropanol, alpha,alpha-diphenyl-beta-methyl-, benzoate, oxalate
CID 199362
[(7S,8R)-7-(2-hydroxy-2-phenylbutanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-2-phenylbutanoate
CID 44284782
benzyl (2S,4R,5R)-2-(benzoyloxymethyl)-3,3-difluoro-5-hydroxy-4-phenylmethoxypiperidine-1-carboxylate
CID 11605939
benzyl (2S,4S)-2-(benzoyloxymethyl)-3,3-difluoro-4-hydroxypyrrolidine-1-carboxylate
CID 135016957
4-[3-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]propyl]benzoic acid
CID 10071391
2-[3-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]propyl]benzoic acid
CID 10094265
3-[3-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]propyl]benzoic acid
CID 11743461
3-[4-[[5-(4-Fluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]benzoic acid
CID 24965218

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-2,2-diphenylacetyl) (2R,3R,4R)-3-benzoyloxy-2-(fluoromethyl)-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of (2-hydroxy-2,2-diphenylacetyl) (2R,3R,4R)-3-benzoyloxy-2-(fluoromethyl)-4-hydroxypyrrolidine-1-carboxylate (CID 139999597) is (2-hydroxy-2,2-diphenylacetyl) (2R,3R,4R)-3-benzoyloxy-2-(fluoromethyl)-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for (2-hydroxy-2,2-diphenylacetyl) (2R,3R,4R)-3-benzoyloxy-2-(fluoromethyl)-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for (2-hydroxy-2,2-diphenylacetyl) (2R,3R,4R)-3-benzoyloxy-2-(fluoromethyl)-4-hydroxypyrrolidine-1-carboxylate is O=C(O[C@H]1[C@H](O)CN(C(=O)OC(=O)C(O)(c2ccccc2)c2ccccc2)[C@H]1CF)c1ccccc1.
What is the InChIKey of (2-hydroxy-2,2-diphenylacetyl) (2R,3R,4R)-3-benzoyloxy-2-(fluoromethyl)-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is KJUUVQVXNRYUBI-YTFSRNRJSA-N. The full InChI is InChI=1S/C27H24FNO7/c28-16-21-23(35-24(31)18-10-4-1-5-11-18)22(30)17-29(21)26(33)36-25(32)27(34,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21-23,30,34H,16-17H2/t21-,22+,23+/m0/s1.
What are the key properties of (2-hydroxy-2,2-diphenylacetyl) (2R,3R,4R)-3-benzoyloxy-2-(fluoromethyl)-4-hydroxypyrrolidine-1-carboxylate?
(2-hydroxy-2,2-diphenylacetyl) (2R,3R,4R)-3-benzoyloxy-2-(fluoromethyl)-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 493.49 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-2,2-diphenylacetyl) (2R,3R,4R)-3-benzoyloxy-2-(fluoromethyl)-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 139999597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).