diethyl 1-acetyl-5-hydroxy-3-propylpyrrolidine-2,2-dicarboxylate

C15H25NO6 — CID 14482015

IUPACdiethyl 1-acetyl-5-hydroxy-3-propylpyrrolidine-2,2-dicarboxylate
SMILESCCCC1CC(O)N(C(C)=O)C1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H25NO6/c1-5-8-11-9-12(18)16(10(4)17)15(11,13(19)21-6-2)14(20)22-7-3/h11-12,18H,5-9H2,1-4H3
InChIKeyKMKZDSJMLIVVQG-UHFFFAOYSA-N
MW315.37 g/mol
LogP0.84
Rot. Bonds6

About diethyl 1-acetyl-5-hydroxy-3-propylpyrrolidine-2,2-dicarboxylate

diethyl 1-acetyl-5-hydroxy-3-propylpyrrolidine-2,2-dicarboxylate (PubChem CID 14482015) has the molecular formula C15H25NO6 and a molecular weight of 315.37 g/mol. Its IUPAC name is diethyl 1-acetyl-5-hydroxy-3-propylpyrrolidine-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-acetyl-5-hydroxy-3-propylpyrrolidine-2,2-dicarboxylate
PubChem CID14482015
Molecular FormulaC15H25NO6
Molecular Weight315.37 g/mol
Exact Mass315.17
IUPAC Namediethyl 1-acetyl-5-hydroxy-3-propylpyrrolidine-2,2-dicarboxylate
SMILESCCCC1CC(O)N(C(C)=O)C1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H25NO6/c1-5-8-11-9-12(18)16(10(4)17)15(11,13(19)21-6-2)14(20)22-7-3/h11-12,18H,5-9H2,1-4H3
InChIKeyKMKZDSJMLIVVQG-UHFFFAOYSA-N
XLogP0.84
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 50.84
H-Bond Donors ≤ 51
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-5-hydroxy-3-propylpyrrolidine-2,2-dicarboxylate?
The IUPAC name of diethyl 1-acetyl-5-hydroxy-3-propylpyrrolidine-2,2-dicarboxylate (CID 14482015) is diethyl 1-acetyl-5-hydroxy-3-propylpyrrolidine-2,2-dicarboxylate.
What is the SMILES notation for diethyl 1-acetyl-5-hydroxy-3-propylpyrrolidine-2,2-dicarboxylate?
The canonical SMILES for diethyl 1-acetyl-5-hydroxy-3-propylpyrrolidine-2,2-dicarboxylate is CCCC1CC(O)N(C(C)=O)C1(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 1-acetyl-5-hydroxy-3-propylpyrrolidine-2,2-dicarboxylate?
The InChIKey is KMKZDSJMLIVVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO6/c1-5-8-11-9-12(18)16(10(4)17)15(11,13(19)21-6-2)14(20)22-7-3/h11-12,18H,5-9H2,1-4H3.
What are the key properties of diethyl 1-acetyl-5-hydroxy-3-propylpyrrolidine-2,2-dicarboxylate?
diethyl 1-acetyl-5-hydroxy-3-propylpyrrolidine-2,2-dicarboxylate has a molecular weight of 315.37 g/mol, XLogP of 0.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-acetyl-5-hydroxy-3-propylpyrrolidine-2,2-dicarboxylate is sourced from PubChem (CID 14482015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).