[2-[4-(4-bromobenzoyl)oxyphenyl]-2-oxoethyl] (3R)-1-cyclohexyl-5-oxopyrrolidine-3-carboxylate

C26H26BrNO6 — CID 98280854

IUPAC[2-[4-(4-bromobenzoyl)oxyphenyl]-2-oxoethyl] (3R)-1-cyclohexyl-5-oxopyrrolidine-3-carboxylate
SMILESO=C(COC(=O)[C@@H]1CC(=O)N(C2CCCCC2)C1)c1ccc(OC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C26H26BrNO6/c27-20-10-6-18(7-11-20)26(32)34-22-12-8-17(9-13-22)23(29)16-33-25(31)19-14-24(30)28(15-19)21-4-2-1-3-5-21/h6-13,19,21H,1-5,14-16H2/t19-/m1/s1
InChIKeyQUPFHZLMJSSWFN-LJQANCHMSA-N
MW528.40 g/mol
LogP4.58
Rot. Bonds7

About [2-[4-(4-bromobenzoyl)oxyphenyl]-2-oxoethyl] (3R)-1-cyclohexyl-5-oxopyrrolidine-3-carboxylate

[2-[4-(4-bromobenzoyl)oxyphenyl]-2-oxoethyl] (3R)-1-cyclohexyl-5-oxopyrrolidine-3-carboxylate (PubChem CID 98280854) has the molecular formula C26H26BrNO6 and a molecular weight of 528.40 g/mol. Its IUPAC name is [2-[4-(4-bromobenzoyl)oxyphenyl]-2-oxoethyl] (3R)-1-cyclohexyl-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-[4-(4-bromobenzoyl)oxyphenyl]-2-oxoethyl] (3R)-1-cyclohexyl-5-oxopyrrolidine-3-carboxylate
PubChem CID98280854
Molecular FormulaC26H26BrNO6
Molecular Weight528.40 g/mol
Exact Mass527.09
IUPAC Name[2-[4-(4-bromobenzoyl)oxyphenyl]-2-oxoethyl] (3R)-1-cyclohexyl-5-oxopyrrolidine-3-carboxylate
SMILESO=C(COC(=O)[C@@H]1CC(=O)N(C2CCCCC2)C1)c1ccc(OC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C26H26BrNO6/c27-20-10-6-18(7-11-20)26(32)34-22-12-8-17(9-13-22)23(29)16-33-25(31)19-14-24(30)28(15-19)21-4-2-1-3-5-21/h6-13,19,21H,1-5,14-16H2/t19-/m1/s1
InChIKeyQUPFHZLMJSSWFN-LJQANCHMSA-N
XLogP4.58
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.40
LogP ≤ 54.58
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-bromophenyl)-2-oxoethyl] 1-cyclohexyl-5-oxopyrrolidine-3-carboxylate
CID 3736756
[2-[4-(4-bromobenzoyl)oxyphenyl]-2-oxoethyl] 5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 3840227
[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] (3S)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate
CID 98280667
[2-[4-(4-bromobenzoyl)oxyphenyl]-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3611879
[2-[4-(4-bromobenzoyl)oxyphenyl]-2-oxoethyl] (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 98280862
[2-(4-bromophenyl)-2-oxoethyl] (3S)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate
CID 1102129
[2-[4-(furan-2-carbonyloxy)phenyl]-2-oxoethyl] (3S)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate
CID 40877942
[2-(4-benzoyloxyphenyl)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 9498360
[2-(4-bromophenyl)-2-oxoethyl] 1-naphthalen-2-yl-5-oxopyrrolidine-3-carboxylate
CID 3119567
[2-(4-bromophenyl)-2-oxoethyl] (3S)-1-[4-(4-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 98106940
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (3R)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
CID 8506444
[2-(4-bromophenyl)-2-oxoethyl] (3S)-1-[4-[(4-bromophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 126007311

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-bromobenzoyl)oxyphenyl]-2-oxoethyl] (3R)-1-cyclohexyl-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-[4-(4-bromobenzoyl)oxyphenyl]-2-oxoethyl] (3R)-1-cyclohexyl-5-oxopyrrolidine-3-carboxylate (CID 98280854) is [2-[4-(4-bromobenzoyl)oxyphenyl]-2-oxoethyl] (3R)-1-cyclohexyl-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-[4-(4-bromobenzoyl)oxyphenyl]-2-oxoethyl] (3R)-1-cyclohexyl-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-[4-(4-bromobenzoyl)oxyphenyl]-2-oxoethyl] (3R)-1-cyclohexyl-5-oxopyrrolidine-3-carboxylate is O=C(COC(=O)[C@@H]1CC(=O)N(C2CCCCC2)C1)c1ccc(OC(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of [2-[4-(4-bromobenzoyl)oxyphenyl]-2-oxoethyl] (3R)-1-cyclohexyl-5-oxopyrrolidine-3-carboxylate?
The InChIKey is QUPFHZLMJSSWFN-LJQANCHMSA-N. The full InChI is InChI=1S/C26H26BrNO6/c27-20-10-6-18(7-11-20)26(32)34-22-12-8-17(9-13-22)23(29)16-33-25(31)19-14-24(30)28(15-19)21-4-2-1-3-5-21/h6-13,19,21H,1-5,14-16H2/t19-/m1/s1.
What are the key properties of [2-[4-(4-bromobenzoyl)oxyphenyl]-2-oxoethyl] (3R)-1-cyclohexyl-5-oxopyrrolidine-3-carboxylate?
[2-[4-(4-bromobenzoyl)oxyphenyl]-2-oxoethyl] (3R)-1-cyclohexyl-5-oxopyrrolidine-3-carboxylate has a molecular weight of 528.40 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-bromobenzoyl)oxyphenyl]-2-oxoethyl] (3R)-1-cyclohexyl-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 98280854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).