diethyl 1-acetyl-3-propan-2-ylpyrrolidine-2,2-dicarboxylate

C15H25NO5 — CID 21339068

IUPACdiethyl 1-acetyl-3-propan-2-ylpyrrolidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C(C(C)C)CCN1C(C)=O
InChIInChI=1S/C15H25NO5/c1-6-20-13(18)15(14(19)21-7-2)12(10(3)4)8-9-16(15)11(5)17/h10,12H,6-9H2,1-5H3
InChIKeyBNVFJVRXXJLZKO-UHFFFAOYSA-N
MW299.37 g/mol
LogP1.38
Rot. Bonds5

About diethyl 1-acetyl-3-propan-2-ylpyrrolidine-2,2-dicarboxylate

diethyl 1-acetyl-3-propan-2-ylpyrrolidine-2,2-dicarboxylate (PubChem CID 21339068) has the molecular formula C15H25NO5 and a molecular weight of 299.37 g/mol. Its IUPAC name is diethyl 1-acetyl-3-propan-2-ylpyrrolidine-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-acetyl-3-propan-2-ylpyrrolidine-2,2-dicarboxylate
PubChem CID21339068
Molecular FormulaC15H25NO5
Molecular Weight299.37 g/mol
Exact Mass299.17
IUPAC Namediethyl 1-acetyl-3-propan-2-ylpyrrolidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C(C(C)C)CCN1C(C)=O
InChIInChI=1S/C15H25NO5/c1-6-20-13(18)15(14(19)21-7-2)12(10(3)4)8-9-16(15)11(5)17/h10,12H,6-9H2,1-5H3
InChIKeyBNVFJVRXXJLZKO-UHFFFAOYSA-N
XLogP1.38
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-propan-2-ylpyrrolidine-2,2-dicarboxylate?
The IUPAC name of diethyl 1-acetyl-3-propan-2-ylpyrrolidine-2,2-dicarboxylate (CID 21339068) is diethyl 1-acetyl-3-propan-2-ylpyrrolidine-2,2-dicarboxylate.
What is the SMILES notation for diethyl 1-acetyl-3-propan-2-ylpyrrolidine-2,2-dicarboxylate?
The canonical SMILES for diethyl 1-acetyl-3-propan-2-ylpyrrolidine-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C(C(C)C)CCN1C(C)=O.
What is the InChIKey of diethyl 1-acetyl-3-propan-2-ylpyrrolidine-2,2-dicarboxylate?
The InChIKey is BNVFJVRXXJLZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO5/c1-6-20-13(18)15(14(19)21-7-2)12(10(3)4)8-9-16(15)11(5)17/h10,12H,6-9H2,1-5H3.
What are the key properties of diethyl 1-acetyl-3-propan-2-ylpyrrolidine-2,2-dicarboxylate?
diethyl 1-acetyl-3-propan-2-ylpyrrolidine-2,2-dicarboxylate has a molecular weight of 299.37 g/mol, XLogP of 1.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-acetyl-3-propan-2-ylpyrrolidine-2,2-dicarboxylate is sourced from PubChem (CID 21339068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).