diethyl 1-acetyl-4-propylpyrrolidine-2,2-dicarboxylate

C15H25NO5 — CID 540609

IUPACdiethyl 1-acetyl-4-propylpyrrolidine-2,2-dicarboxylate
SMILESCCCC1CN(C(C)=O)C(C(=O)OCC)(C(=O)OCC)C1
InChIInChI=1S/C15H25NO5/c1-5-8-12-9-15(13(18)20-6-2,14(19)21-7-3)16(10-12)11(4)17/h12H,5-10H2,1-4H3
InChIKeyIKLWJOLFFUBORS-UHFFFAOYSA-N
MW299.37 g/mol
LogP1.52
Rot. Bonds6

About diethyl 1-acetyl-4-propylpyrrolidine-2,2-dicarboxylate

diethyl 1-acetyl-4-propylpyrrolidine-2,2-dicarboxylate (PubChem CID 540609) has the molecular formula C15H25NO5 and a molecular weight of 299.37 g/mol. Its IUPAC name is diethyl 1-acetyl-4-propylpyrrolidine-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-acetyl-4-propylpyrrolidine-2,2-dicarboxylate
PubChem CID540609
Molecular FormulaC15H25NO5
Molecular Weight299.37 g/mol
Exact Mass299.17
IUPAC Namediethyl 1-acetyl-4-propylpyrrolidine-2,2-dicarboxylate
SMILESCCCC1CN(C(C)=O)C(C(=O)OCC)(C(=O)OCC)C1
InChIInChI=1S/C15H25NO5/c1-5-8-12-9-15(13(18)20-6-2,14(19)21-7-3)16(10-12)11(4)17/h12H,5-10H2,1-4H3
InChIKeyIKLWJOLFFUBORS-UHFFFAOYSA-N
XLogP1.52
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.52
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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Related Compounds

(3S,10R,11S,15R)-11-methoxy-3,10-dimethyl-5,13-dioxa-1-azabicyclo[13.3.0]octadecane-2,6,14-trione
CID 16758344
L-Proline, N-(cyclohexanecarbonyl)-, hexyl ester
CID 91695515
Diethyl 1-acetylpyrrolidine-2,2-dicarboxylate
CID 11514407
(3S,10R,11S,15S)-11-methoxy-3,10-dimethyl-5,13-dioxa-1-azabicyclo[13.3.0]octadecane-2,6,14-trione
CID 6419692
1-Acetyl-2,2-dicarboethoxy-4-n-propyl-5-hydroxy pyrrolidine
CID 540384
Diethyl 1-acetyl-3-propylpyrrolidine-2,2-dicarboxylate
CID 14482016
Diethyl 1-acetyl-3-propan-2-ylpyrrolidine-2,2-dicarboxylate
CID 21339068
Diethyl 1-acetyl-3-ethylpyrrolidine-2,2-dicarboxylate
CID 54461475
methyl (2S,4R)-2-formyl-1,3,3-trimethyl-5-oxo-4-propylpyrrolidine-2-carboxylate
CID 57872159
ethyl (2S)-2-hexacosyl-1-octadecanoylpyrrolidine-2-carboxylate
CID 68113996
potassium (11R)-2,10-dioxo-1-azabicyclo[9.3.0]tetradecane-11-carboxylate
CID 69338045
ethyl (2S)-1-acetyl-3-propylpyrrolidine-2-carboxylate
CID 70160293

Frequently Asked Questions

What is the IUPAC name of diethyl 1-acetyl-4-propylpyrrolidine-2,2-dicarboxylate?
The IUPAC name of diethyl 1-acetyl-4-propylpyrrolidine-2,2-dicarboxylate (CID 540609) is diethyl 1-acetyl-4-propylpyrrolidine-2,2-dicarboxylate.
What is the SMILES notation for diethyl 1-acetyl-4-propylpyrrolidine-2,2-dicarboxylate?
The canonical SMILES for diethyl 1-acetyl-4-propylpyrrolidine-2,2-dicarboxylate is CCCC1CN(C(C)=O)C(C(=O)OCC)(C(=O)OCC)C1.
What is the InChIKey of diethyl 1-acetyl-4-propylpyrrolidine-2,2-dicarboxylate?
The InChIKey is IKLWJOLFFUBORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO5/c1-5-8-12-9-15(13(18)20-6-2,14(19)21-7-3)16(10-12)11(4)17/h12H,5-10H2,1-4H3.
What are the key properties of diethyl 1-acetyl-4-propylpyrrolidine-2,2-dicarboxylate?
diethyl 1-acetyl-4-propylpyrrolidine-2,2-dicarboxylate has a molecular weight of 299.37 g/mol, XLogP of 1.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-acetyl-4-propylpyrrolidine-2,2-dicarboxylate is sourced from PubChem (CID 540609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).