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

C34H30FNO7 — CID 139999594

IUPAC(2-hydroxy-2,2-diphenylacetyl) (2R,3R,4S)-3-benzoyloxy-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
SMILESO=C(O[C@H]1[C@@H](OCc2ccccc2)CN(C(=O)OC(=O)C(O)(c2ccccc2)c2ccccc2)[C@H]1CF)c1ccccc1
InChIInChI=1S/C34H30FNO7/c35-21-28-30(42-31(37)25-15-7-2-8-16-25)29(41-23-24-13-5-1-6-14-24)22-36(28)33(39)43-32(38)34(40,26-17-9-3-10-18-26)27-19-11-4-12-20-27/h1-20,28-30,40H,21-23H2/t28-,29-,30+/m0/s1
InChIKeyXPWZLTASAQONBM-OIFRRMEBSA-N
MW583.61 g/mol
LogP5.05
Rot. Bonds9

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

(2-hydroxy-2,2-diphenylacetyl) (2R,3R,4S)-3-benzoyloxy-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate (PubChem CID 139999594) has the molecular formula C34H30FNO7 and a molecular weight of 583.61 g/mol. Its IUPAC name is (2-hydroxy-2,2-diphenylacetyl) (2R,3R,4S)-3-benzoyloxy-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(2-hydroxy-2,2-diphenylacetyl) (2R,3R,4S)-3-benzoyloxy-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
PubChem CID139999594
Molecular FormulaC34H30FNO7
Molecular Weight583.61 g/mol
Exact Mass583.20
IUPAC Name(2-hydroxy-2,2-diphenylacetyl) (2R,3R,4S)-3-benzoyloxy-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
SMILESO=C(O[C@H]1[C@@H](OCc2ccccc2)CN(C(=O)OC(=O)C(O)(c2ccccc2)c2ccccc2)[C@H]1CF)c1ccccc1
InChIInChI=1S/C34H30FNO7/c35-21-28-30(42-31(37)25-15-7-2-8-16-25)29(41-23-24-13-5-1-6-14-24)22-36(28)33(39)43-32(38)34(40,26-17-9-3-10-18-26)27-19-11-4-12-20-27/h1-20,28-30,40H,21-23H2/t28-,29-,30+/m0/s1
InChIKeyXPWZLTASAQONBM-OIFRRMEBSA-N
XLogP5.05
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.61
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S,4R,5R)-2-(benzoyloxymethyl)-3,3-difluoro-5-hydroxy-4-phenylmethoxypiperidine-1-carboxylate
CID 11605939
4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoic acid
CID 25008647
2-fluoro-4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid
CID 46932280
4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid
CID 46932371
3-fluoro-4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid
CID 46932468
2-ethyl-4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid
CID 46932560
4-[2-[(1R)-1-[(2R)-3-[(2R,4R)-2-[(3-fluoro-4-methylphenyl)methyl]-4-phenylmethoxypyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
CID 46932562
4-[2-[(1R)-1-[(2R)-3-[(2R,3S)-2-[(3-fluoro-4-methylphenyl)methyl]-3-methoxypyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
CID 46932755
4-[2-[(1R)-1-[(2R)-3-[(2R,4S)-2-[(3-fluoro-4-methylphenyl)methyl]-4-methoxypyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
CID 46932850
3-methyl-4-[3-[4-methyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]benzoic acid
CID 58355891
4-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]benzoic acid
CID 58631050
(2R,3R,4S)-3-Benzoyloxy-N-benzyloxycarbonyl-4-benzyloxy-2-fluoromethyl-pyrrolidine
CID 67157467

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-2,2-diphenylacetyl) (2R,3R,4S)-3-benzoyloxy-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate?
The IUPAC name of (2-hydroxy-2,2-diphenylacetyl) (2R,3R,4S)-3-benzoyloxy-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate (CID 139999594) is (2-hydroxy-2,2-diphenylacetyl) (2R,3R,4S)-3-benzoyloxy-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate.
What is the SMILES notation for (2-hydroxy-2,2-diphenylacetyl) (2R,3R,4S)-3-benzoyloxy-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate?
The canonical SMILES for (2-hydroxy-2,2-diphenylacetyl) (2R,3R,4S)-3-benzoyloxy-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate is O=C(O[C@H]1[C@@H](OCc2ccccc2)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,4S)-3-benzoyloxy-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate?
The InChIKey is XPWZLTASAQONBM-OIFRRMEBSA-N. The full InChI is InChI=1S/C34H30FNO7/c35-21-28-30(42-31(37)25-15-7-2-8-16-25)29(41-23-24-13-5-1-6-14-24)22-36(28)33(39)43-32(38)34(40,26-17-9-3-10-18-26)27-19-11-4-12-20-27/h1-20,28-30,40H,21-23H2/t28-,29-,30+/m0/s1.
What are the key properties of (2-hydroxy-2,2-diphenylacetyl) (2R,3R,4S)-3-benzoyloxy-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate?
(2-hydroxy-2,2-diphenylacetyl) (2R,3R,4S)-3-benzoyloxy-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate has a molecular weight of 583.61 g/mol, XLogP of 5.05, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-2,2-diphenylacetyl) (2R,3R,4S)-3-benzoyloxy-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 139999594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).