ethyl 5-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1-(3-phenylmethoxyoctyl)pyrrolidine-3-carboxylate

C26H37NO7 — CID 20530967

IUPACethyl 5-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1-(3-phenylmethoxyoctyl)pyrrolidine-3-carboxylate
SMILESCCCCCC(CCN1C(=O)C(C(=O)OCC)C(=O)C1CC(=O)OCC)OCc1ccccc1
InChIInChI=1S/C26H37NO7/c1-4-7-9-14-20(34-18-19-12-10-8-11-13-19)15-16-27-21(17-22(28)32-5-2)24(29)23(25(27)30)26(31)33-6-3/h8,10-13,20-21,23H,4-7,9,14-18H2,1-3H3
InChIKeyNIXASFQZLHSCIA-UHFFFAOYSA-N
MW475.58 g/mol
LogP3.45
Rot. Bonds15

About ethyl 5-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1-(3-phenylmethoxyoctyl)pyrrolidine-3-carboxylate

ethyl 5-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1-(3-phenylmethoxyoctyl)pyrrolidine-3-carboxylate (PubChem CID 20530967) has the molecular formula C26H37NO7 and a molecular weight of 475.58 g/mol. Its IUPAC name is ethyl 5-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1-(3-phenylmethoxyoctyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1-(3-phenylmethoxyoctyl)pyrrolidine-3-carboxylate
PubChem CID20530967
Molecular FormulaC26H37NO7
Molecular Weight475.58 g/mol
Exact Mass475.26
IUPAC Nameethyl 5-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1-(3-phenylmethoxyoctyl)pyrrolidine-3-carboxylate
SMILESCCCCCC(CCN1C(=O)C(C(=O)OCC)C(=O)C1CC(=O)OCC)OCc1ccccc1
InChIInChI=1S/C26H37NO7/c1-4-7-9-14-20(34-18-19-12-10-8-11-13-19)15-16-27-21(17-22(28)32-5-2)24(29)23(25(27)30)26(31)33-6-3/h8,10-13,20-21,23H,4-7,9,14-18H2,1-3H3
InChIKeyNIXASFQZLHSCIA-UHFFFAOYSA-N
XLogP3.45
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.58
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1-(3-phenylmethoxyoctyl)pyrrolidine-3-carboxylate?
The IUPAC name of ethyl 5-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1-(3-phenylmethoxyoctyl)pyrrolidine-3-carboxylate (CID 20530967) is ethyl 5-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1-(3-phenylmethoxyoctyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 5-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1-(3-phenylmethoxyoctyl)pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 5-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1-(3-phenylmethoxyoctyl)pyrrolidine-3-carboxylate is CCCCCC(CCN1C(=O)C(C(=O)OCC)C(=O)C1CC(=O)OCC)OCc1ccccc1.
What is the InChIKey of ethyl 5-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1-(3-phenylmethoxyoctyl)pyrrolidine-3-carboxylate?
The InChIKey is NIXASFQZLHSCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO7/c1-4-7-9-14-20(34-18-19-12-10-8-11-13-19)15-16-27-21(17-22(28)32-5-2)24(29)23(25(27)30)26(31)33-6-3/h8,10-13,20-21,23H,4-7,9,14-18H2,1-3H3.
What are the key properties of ethyl 5-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1-(3-phenylmethoxyoctyl)pyrrolidine-3-carboxylate?
ethyl 5-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1-(3-phenylmethoxyoctyl)pyrrolidine-3-carboxylate has a molecular weight of 475.58 g/mol, XLogP of 3.45, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1-(3-phenylmethoxyoctyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 20530967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).