[2-oxo-2-[4-(thiophene-2-carbonyloxy)phenyl]ethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate

C25H21NO6S — CID 11837820

IUPAC[2-oxo-2-[4-(thiophene-2-carbonyloxy)phenyl]ethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
SMILESO=C(COC(=O)C1CC(=O)N(Cc2ccccc2)C1)c1ccc(OC(=O)c2cccs2)cc1
InChIInChI=1S/C25H21NO6S/c27-21(18-8-10-20(11-9-18)32-25(30)22-7-4-12-33-22)16-31-24(29)19-13-23(28)26(15-19)14-17-5-2-1-3-6-17/h1-12,19H,13-16H2
InChIKeySHMXNEITAYAODU-UHFFFAOYSA-N
MW463.51 g/mol
LogP3.74
Rot. Bonds8

About [2-oxo-2-[4-(thiophene-2-carbonyloxy)phenyl]ethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate

[2-oxo-2-[4-(thiophene-2-carbonyloxy)phenyl]ethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate (PubChem CID 11837820) has the molecular formula C25H21NO6S and a molecular weight of 463.51 g/mol. Its IUPAC name is [2-oxo-2-[4-(thiophene-2-carbonyloxy)phenyl]ethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[4-(thiophene-2-carbonyloxy)phenyl]ethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
PubChem CID11837820
Molecular FormulaC25H21NO6S
Molecular Weight463.51 g/mol
Exact Mass463.11
IUPAC Name[2-oxo-2-[4-(thiophene-2-carbonyloxy)phenyl]ethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
SMILESO=C(COC(=O)C1CC(=O)N(Cc2ccccc2)C1)c1ccc(OC(=O)c2cccs2)cc1
InChIInChI=1S/C25H21NO6S/c27-21(18-8-10-20(11-9-18)32-25(30)22-7-4-12-33-22)16-31-24(29)19-13-23(28)26(15-19)14-17-5-2-1-3-6-17/h1-12,19H,13-16H2
InChIKeySHMXNEITAYAODU-UHFFFAOYSA-N
XLogP3.74
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-benzoyloxyphenyl)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 9498360
[2-(4-methoxyphenyl)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 7281674
[2-[4-(furan-2-carbonyloxy)phenyl]-2-oxoethyl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 1095972
[2-(5-bromothiophen-2-yl)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 2113605
[2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 40875970
[2-(4-methoxyphenyl)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 7798617
[2-(4-ethoxyphenyl)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 7798500
phenacyl 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 47004107
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 2125935
[2-[4-(4-bromobenzoyl)oxyphenyl]-2-oxoethyl] 5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 3840227
[2-(4-carbamoylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 3930218
[2-(4-benzoyloxyphenyl)-2-oxoethyl] (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 40875981

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(thiophene-2-carbonyloxy)phenyl]ethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-oxo-2-[4-(thiophene-2-carbonyloxy)phenyl]ethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate (CID 11837820) is [2-oxo-2-[4-(thiophene-2-carbonyloxy)phenyl]ethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-[4-(thiophene-2-carbonyloxy)phenyl]ethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-oxo-2-[4-(thiophene-2-carbonyloxy)phenyl]ethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate is O=C(COC(=O)C1CC(=O)N(Cc2ccccc2)C1)c1ccc(OC(=O)c2cccs2)cc1.
What is the InChIKey of [2-oxo-2-[4-(thiophene-2-carbonyloxy)phenyl]ethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate?
The InChIKey is SHMXNEITAYAODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO6S/c27-21(18-8-10-20(11-9-18)32-25(30)22-7-4-12-33-22)16-31-24(29)19-13-23(28)26(15-19)14-17-5-2-1-3-6-17/h1-12,19H,13-16H2.
What are the key properties of [2-oxo-2-[4-(thiophene-2-carbonyloxy)phenyl]ethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate?
[2-oxo-2-[4-(thiophene-2-carbonyloxy)phenyl]ethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate has a molecular weight of 463.51 g/mol, XLogP of 3.74, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(thiophene-2-carbonyloxy)phenyl]ethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 11837820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).