[2-(4-benzoyloxyphenyl)-2-oxoethyl] (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate

C28H25NO6 — CID 40875983

IUPAC[2-(4-benzoyloxyphenyl)-2-oxoethyl] (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate
SMILESC[C@@H](c1ccccc1)N1C[C@@H](C(=O)OCC(=O)c2ccc(OC(=O)c3ccccc3)cc2)CC1=O
InChIInChI=1S/C28H25NO6/c1-19(20-8-4-2-5-9-20)29-17-23(16-26(29)31)27(32)34-18-25(30)21-12-14-24(15-13-21)35-28(33)22-10-6-3-7-11-22/h2-15,19,23H,16-18H2,1H3/t19-,23-/m0/s1
InChIKeyTVTJTZFMMNJAMN-CVDCTZTESA-N
MW471.51 g/mol
LogP4.24
Rot. Bonds8

About [2-(4-benzoyloxyphenyl)-2-oxoethyl] (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate

[2-(4-benzoyloxyphenyl)-2-oxoethyl] (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate (PubChem CID 40875983) has the molecular formula C28H25NO6 and a molecular weight of 471.51 g/mol. Its IUPAC name is [2-(4-benzoyloxyphenyl)-2-oxoethyl] (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-benzoyloxyphenyl)-2-oxoethyl] (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate
PubChem CID40875983
Molecular FormulaC28H25NO6
Molecular Weight471.51 g/mol
Exact Mass471.17
IUPAC Name[2-(4-benzoyloxyphenyl)-2-oxoethyl] (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate
SMILESC[C@@H](c1ccccc1)N1C[C@@H](C(=O)OCC(=O)c2ccc(OC(=O)c3ccccc3)cc2)CC1=O
InChIInChI=1S/C28H25NO6/c1-19(20-8-4-2-5-9-20)29-17-23(16-26(29)31)27(32)34-18-25(30)21-12-14-24(15-13-21)35-28(33)22-10-6-3-7-11-22/h2-15,19,23H,16-18H2,1H3/t19-,23-/m0/s1
InChIKeyTVTJTZFMMNJAMN-CVDCTZTESA-N
XLogP4.24
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-(4-benzoyloxyphenyl)-2-oxoethyl] (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 40875981
[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxylate
CID 11837756
[2-[4-(4-bromobenzoyl)oxyphenyl]-2-oxoethyl] (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 98280862
(4-methoxycarbonylphenyl) (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 8572101
[2-(4-benzoyloxyphenyl)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 9498360
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (3S)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 8504873
[2-[4-(4-bromobenzoyl)oxyphenyl]-2-oxoethyl] 5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 3840227
[2-(4-methoxyanilino)-2-oxoethyl] (3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 9166196
[4-(2-phenylpropan-2-yl)phenyl] (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 9057010
[2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] (3S)-5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 40875686
[2-(2-chloroanilino)-2-oxoethyl] (3S)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 124580915
[2-(2-chloroanilino)-2-oxoethyl] (3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 124580912

Frequently Asked Questions

What is the IUPAC name of [2-(4-benzoyloxyphenyl)-2-oxoethyl] (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate?
The IUPAC name of [2-(4-benzoyloxyphenyl)-2-oxoethyl] (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate (CID 40875983) is [2-(4-benzoyloxyphenyl)-2-oxoethyl] (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(4-benzoyloxyphenyl)-2-oxoethyl] (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate?
The canonical SMILES for [2-(4-benzoyloxyphenyl)-2-oxoethyl] (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate is C[C@@H](c1ccccc1)N1C[C@@H](C(=O)OCC(=O)c2ccc(OC(=O)c3ccccc3)cc2)CC1=O.
What is the InChIKey of [2-(4-benzoyloxyphenyl)-2-oxoethyl] (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate?
The InChIKey is TVTJTZFMMNJAMN-CVDCTZTESA-N. The full InChI is InChI=1S/C28H25NO6/c1-19(20-8-4-2-5-9-20)29-17-23(16-26(29)31)27(32)34-18-25(30)21-12-14-24(15-13-21)35-28(33)22-10-6-3-7-11-22/h2-15,19,23H,16-18H2,1H3/t19-,23-/m0/s1.
What are the key properties of [2-(4-benzoyloxyphenyl)-2-oxoethyl] (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate?
[2-(4-benzoyloxyphenyl)-2-oxoethyl] (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate has a molecular weight of 471.51 g/mol, XLogP of 4.24, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-benzoyloxyphenyl)-2-oxoethyl] (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 40875983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).