[4-[2,5-dioxo-3-[oxolan-2-ylmethyl-(2-phenylacetyl)amino]pyrrolidin-1-yl]phenyl] acetate

C25H26N2O6 — CID 23971005

IUPAC[4-[2,5-dioxo-3-[oxolan-2-ylmethyl-(2-phenylacetyl)amino]pyrrolidin-1-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(N2C(=O)CC(N(CC3CCCO3)C(=O)Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C25H26N2O6/c1-17(28)33-20-11-9-19(10-12-20)27-24(30)15-22(25(27)31)26(16-21-8-5-13-32-21)23(29)14-18-6-3-2-4-7-18/h2-4,6-7,9-12,21-22H,5,8,13-16H2,1H3
InChIKeyKTSCHQQFOMOELQ-UHFFFAOYSA-N
MW450.49 g/mol
LogP2.49
Rot. Bonds7

About [4-[2,5-dioxo-3-[oxolan-2-ylmethyl-(2-phenylacetyl)amino]pyrrolidin-1-yl]phenyl] acetate

[4-[2,5-dioxo-3-[oxolan-2-ylmethyl-(2-phenylacetyl)amino]pyrrolidin-1-yl]phenyl] acetate (PubChem CID 23971005) has the molecular formula C25H26N2O6 and a molecular weight of 450.49 g/mol. Its IUPAC name is [4-[2,5-dioxo-3-[oxolan-2-ylmethyl-(2-phenylacetyl)amino]pyrrolidin-1-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[2,5-dioxo-3-[oxolan-2-ylmethyl-(2-phenylacetyl)amino]pyrrolidin-1-yl]phenyl] acetate
PubChem CID23971005
Molecular FormulaC25H26N2O6
Molecular Weight450.49 g/mol
Exact Mass450.18
IUPAC Name[4-[2,5-dioxo-3-[oxolan-2-ylmethyl-(2-phenylacetyl)amino]pyrrolidin-1-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(N2C(=O)CC(N(CC3CCCO3)C(=O)Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C25H26N2O6/c1-17(28)33-20-11-9-19(10-12-20)27-24(30)15-22(25(27)31)26(16-21-8-5-13-32-21)23(29)14-18-6-3-2-4-7-18/h2-4,6-7,9-12,21-22H,5,8,13-16H2,1H3
InChIKeyKTSCHQQFOMOELQ-UHFFFAOYSA-N
XLogP2.49
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 23802087
N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)cyclohexanecarboxamide
CID 23943123
N-benzyl-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-phenylacetamide
CID 23887067
N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-2-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 23916588
N-benzyl-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-2-phenylacetamide
CID 23943061
N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 23745254
N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methoxy-N-(oxolan-2-ylmethyl)benzamide
CID 23860686
N-cyclopentyl-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-phenylacetamide
CID 23772971
[4-[3-[[2-(4-chlorophenyl)acetyl]-cyclohexylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23830853
N-benzyl-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)acetamide
CID 3710802
[4-[3-[(2-chlorophenyl)methyl-(cyclohexanecarbonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23971070
methyl 4-[2,5-dioxo-3-[(2-phenylacetyl)-prop-2-enylamino]pyrrolidin-1-yl]benzoate
CID 23943055

Frequently Asked Questions

What is the IUPAC name of [4-[2,5-dioxo-3-[oxolan-2-ylmethyl-(2-phenylacetyl)amino]pyrrolidin-1-yl]phenyl] acetate?
The IUPAC name of [4-[2,5-dioxo-3-[oxolan-2-ylmethyl-(2-phenylacetyl)amino]pyrrolidin-1-yl]phenyl] acetate (CID 23971005) is [4-[2,5-dioxo-3-[oxolan-2-ylmethyl-(2-phenylacetyl)amino]pyrrolidin-1-yl]phenyl] acetate.
What is the SMILES notation for [4-[2,5-dioxo-3-[oxolan-2-ylmethyl-(2-phenylacetyl)amino]pyrrolidin-1-yl]phenyl] acetate?
The canonical SMILES for [4-[2,5-dioxo-3-[oxolan-2-ylmethyl-(2-phenylacetyl)amino]pyrrolidin-1-yl]phenyl] acetate is CC(=O)Oc1ccc(N2C(=O)CC(N(CC3CCCO3)C(=O)Cc3ccccc3)C2=O)cc1.
What is the InChIKey of [4-[2,5-dioxo-3-[oxolan-2-ylmethyl-(2-phenylacetyl)amino]pyrrolidin-1-yl]phenyl] acetate?
The InChIKey is KTSCHQQFOMOELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O6/c1-17(28)33-20-11-9-19(10-12-20)27-24(30)15-22(25(27)31)26(16-21-8-5-13-32-21)23(29)14-18-6-3-2-4-7-18/h2-4,6-7,9-12,21-22H,5,8,13-16H2,1H3.
What are the key properties of [4-[2,5-dioxo-3-[oxolan-2-ylmethyl-(2-phenylacetyl)amino]pyrrolidin-1-yl]phenyl] acetate?
[4-[2,5-dioxo-3-[oxolan-2-ylmethyl-(2-phenylacetyl)amino]pyrrolidin-1-yl]phenyl] acetate has a molecular weight of 450.49 g/mol, XLogP of 2.49, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2,5-dioxo-3-[oxolan-2-ylmethyl-(2-phenylacetyl)amino]pyrrolidin-1-yl]phenyl] acetate is sourced from PubChem (CID 23971005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).