diethyl 1-acetyl-3-(4-methoxyphenyl)pyrrolidine-2,2-dicarboxylate

C19H25NO6 — CID 10021599

IUPACdiethyl 1-acetyl-3-(4-methoxyphenyl)pyrrolidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C(c2ccc(OC)cc2)CCN1C(C)=O
InChIInChI=1S/C19H25NO6/c1-5-25-17(22)19(18(23)26-6-2)16(11-12-20(19)13(3)21)14-7-9-15(24-4)10-8-14/h7-10,16H,5-6,11-12H2,1-4H3
InChIKeyGLJUOUFXBMNFKC-UHFFFAOYSA-N
MW363.41 g/mol
LogP1.90
Rot. Bonds6

About diethyl 1-acetyl-3-(4-methoxyphenyl)pyrrolidine-2,2-dicarboxylate

diethyl 1-acetyl-3-(4-methoxyphenyl)pyrrolidine-2,2-dicarboxylate (PubChem CID 10021599) has the molecular formula C19H25NO6 and a molecular weight of 363.41 g/mol. Its IUPAC name is diethyl 1-acetyl-3-(4-methoxyphenyl)pyrrolidine-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-acetyl-3-(4-methoxyphenyl)pyrrolidine-2,2-dicarboxylate
PubChem CID10021599
Molecular FormulaC19H25NO6
Molecular Weight363.41 g/mol
Exact Mass363.17
IUPAC Namediethyl 1-acetyl-3-(4-methoxyphenyl)pyrrolidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C(c2ccc(OC)cc2)CCN1C(C)=O
InChIInChI=1S/C19H25NO6/c1-5-25-17(22)19(18(23)26-6-2)16(11-12-20(19)13(3)21)14-7-9-15(24-4)10-8-14/h7-10,16H,5-6,11-12H2,1-4H3
InChIKeyGLJUOUFXBMNFKC-UHFFFAOYSA-N
XLogP1.90
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 1-acetyl-3-(4-methoxyphenyl)pyrrolidine-2,2-dicarboxylate?
The IUPAC name of diethyl 1-acetyl-3-(4-methoxyphenyl)pyrrolidine-2,2-dicarboxylate (CID 10021599) is diethyl 1-acetyl-3-(4-methoxyphenyl)pyrrolidine-2,2-dicarboxylate.
What is the SMILES notation for diethyl 1-acetyl-3-(4-methoxyphenyl)pyrrolidine-2,2-dicarboxylate?
The canonical SMILES for diethyl 1-acetyl-3-(4-methoxyphenyl)pyrrolidine-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C(c2ccc(OC)cc2)CCN1C(C)=O.
What is the InChIKey of diethyl 1-acetyl-3-(4-methoxyphenyl)pyrrolidine-2,2-dicarboxylate?
The InChIKey is GLJUOUFXBMNFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO6/c1-5-25-17(22)19(18(23)26-6-2)16(11-12-20(19)13(3)21)14-7-9-15(24-4)10-8-14/h7-10,16H,5-6,11-12H2,1-4H3.
What are the key properties of diethyl 1-acetyl-3-(4-methoxyphenyl)pyrrolidine-2,2-dicarboxylate?
diethyl 1-acetyl-3-(4-methoxyphenyl)pyrrolidine-2,2-dicarboxylate has a molecular weight of 363.41 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-acetyl-3-(4-methoxyphenyl)pyrrolidine-2,2-dicarboxylate is sourced from PubChem (CID 10021599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).