[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxylate

C29H27NO6 — CID 11837756

IUPAC[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxylate
SMILESCc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)C3CC(=O)N(C(C)c4ccccc4)C3)cc2)cc1
InChIInChI=1S/C29H27NO6/c1-19-8-10-23(11-9-19)29(34)36-25-14-12-22(13-15-25)26(31)18-35-28(33)24-16-27(32)30(17-24)20(2)21-6-4-3-5-7-21/h3-15,20,24H,16-18H2,1-2H3
InChIKeyLLPBUJBKYMRWQP-UHFFFAOYSA-N
MW485.54 g/mol
LogP4.55
Rot. Bonds8

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

[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxylate (PubChem CID 11837756) has the molecular formula C29H27NO6 and a molecular weight of 485.54 g/mol. Its IUPAC name is [2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxylate
PubChem CID11837756
Molecular FormulaC29H27NO6
Molecular Weight485.54 g/mol
Exact Mass485.18
IUPAC Name[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxylate
SMILESCc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)C3CC(=O)N(C(C)c4ccccc4)C3)cc2)cc1
InChIInChI=1S/C29H27NO6/c1-19-8-10-23(11-9-19)29(34)36-25-14-12-22(13-15-25)26(31)18-35-28(33)24-16-27(32)30(17-24)20(2)21-6-4-3-5-7-21/h3-15,20,24H,16-18H2,1-2H3
InChIKeyLLPBUJBKYMRWQP-UHFFFAOYSA-N
XLogP4.55
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 54.55
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-benzoyloxyphenyl)-2-oxoethyl] (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 40875983
[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-(2,5-dimethoxyphenyl)-2-oxoethyl] (3S)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 8504873
[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-benzoyloxyphenyl)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 9498360
(3,5-dimethylphenyl) (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 9057026
[2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 40877909
[2-[4-(4-bromobenzoyl)oxyphenyl]-2-oxoethyl] 5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 3840227
[2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 1411677

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxylate?
The IUPAC name of [2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxylate (CID 11837756) is [2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for [2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxylate?
The canonical SMILES for [2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxylate is Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)C3CC(=O)N(C(C)c4ccccc4)C3)cc2)cc1.
What is the InChIKey of [2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxylate?
The InChIKey is LLPBUJBKYMRWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO6/c1-19-8-10-23(11-9-19)29(34)36-25-14-12-22(13-15-25)26(31)18-35-28(33)24-16-27(32)30(17-24)20(2)21-6-4-3-5-7-21/h3-15,20,24H,16-18H2,1-2H3.
What are the key properties of [2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxylate?
[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxylate has a molecular weight of 485.54 g/mol, XLogP of 4.55, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 11837756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).