diethyl 3-(3-chloropropyl)-4-oxopyrrolidine-1,3-dicarboxylate

C13H20ClNO5 — CID 151409612

IUPACdiethyl 3-(3-chloropropyl)-4-oxopyrrolidine-1,3-dicarboxylate
SMILESCCOC(=O)N1CC(=O)C(CCCCl)(C(=O)OCC)C1
InChIInChI=1S/C13H20ClNO5/c1-3-19-11(17)13(6-5-7-14)9-15(8-10(13)16)12(18)20-4-2/h3-9H2,1-2H3
InChIKeyOYFOJUOSXCQYCI-UHFFFAOYSA-N
MW305.76 g/mol
LogP1.60
Rot. Bonds6

About diethyl 3-(3-chloropropyl)-4-oxopyrrolidine-1,3-dicarboxylate

diethyl 3-(3-chloropropyl)-4-oxopyrrolidine-1,3-dicarboxylate (PubChem CID 151409612) has the molecular formula C13H20ClNO5 and a molecular weight of 305.76 g/mol. Its IUPAC name is diethyl 3-(3-chloropropyl)-4-oxopyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-(3-chloropropyl)-4-oxopyrrolidine-1,3-dicarboxylate
PubChem CID151409612
Molecular FormulaC13H20ClNO5
Molecular Weight305.76 g/mol
Exact Mass305.10
IUPAC Namediethyl 3-(3-chloropropyl)-4-oxopyrrolidine-1,3-dicarboxylate
SMILESCCOC(=O)N1CC(=O)C(CCCCl)(C(=O)OCC)C1
InChIInChI=1S/C13H20ClNO5/c1-3-19-11(17)13(6-5-7-14)9-15(8-10(13)16)12(18)20-4-2/h3-9H2,1-2H3
InChIKeyOYFOJUOSXCQYCI-UHFFFAOYSA-N
XLogP1.60
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3-chloropropyl)-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate
CID 58737323
1-O-tert-butyl 3-O-ethyl (3R)-3-ethyl-4-oxopiperidine-1,3-dicarboxylate
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1-O,4-O-ditert-butyl 2-O-ethyl (2S)-4-(3-chloropropyl)-5-oxopyrrolidine-1,2,4-tricarboxylate
CID 102352512
ethyl 3-(3-butoxypropyl)-4-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxylate
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ethyl 3-chloro-3-(chloromethyl)azetidine-1-carboxylate
CID 10703732
1-O-benzyl 4-O-ethyl 3-oxo-4-prop-2-enylpiperidine-1,4-dicarboxylate
CID 118960435
ethyl 1,3-dimethyl-4-oxopyrrolidine-3-carboxylate
CID 20603009
ethyl 3-(1-ethoxycarbonyl-3-hydroxyazetidin-3-yl)-3-hydroxyazetidine-1-carboxylate
CID 10902282
ethyl 3-(4-hydroxybutyl)-4-oxooxane-3-carboxylate
CID 106469721
1-O-tert-butyl 2-O-ethyl 2-(3-chloropropyl)-3-(difluoromethylidene)pyrrolidine-1,2-dicarboxylate
CID 178027274
ethyl 1-(4-acetyloxyhex-5-ynyl)-2-oxocyclohexane-1-carboxylate
CID 10495014

Frequently Asked Questions

What is the IUPAC name of diethyl 3-(3-chloropropyl)-4-oxopyrrolidine-1,3-dicarboxylate?
The IUPAC name of diethyl 3-(3-chloropropyl)-4-oxopyrrolidine-1,3-dicarboxylate (CID 151409612) is diethyl 3-(3-chloropropyl)-4-oxopyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for diethyl 3-(3-chloropropyl)-4-oxopyrrolidine-1,3-dicarboxylate?
The canonical SMILES for diethyl 3-(3-chloropropyl)-4-oxopyrrolidine-1,3-dicarboxylate is CCOC(=O)N1CC(=O)C(CCCCl)(C(=O)OCC)C1.
What is the InChIKey of diethyl 3-(3-chloropropyl)-4-oxopyrrolidine-1,3-dicarboxylate?
The InChIKey is OYFOJUOSXCQYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO5/c1-3-19-11(17)13(6-5-7-14)9-15(8-10(13)16)12(18)20-4-2/h3-9H2,1-2H3.
What are the key properties of diethyl 3-(3-chloropropyl)-4-oxopyrrolidine-1,3-dicarboxylate?
diethyl 3-(3-chloropropyl)-4-oxopyrrolidine-1,3-dicarboxylate has a molecular weight of 305.76 g/mol, XLogP of 1.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-(3-chloropropyl)-4-oxopyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 151409612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).