diethyl 2-methyl-2-[(2R)-5-oxopyrrolidin-2-yl]propanedioate

C12H19NO5 — CID 125180975

IUPACdiethyl 2-methyl-2-[(2R)-5-oxopyrrolidin-2-yl]propanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)[C@H]1CCC(=O)N1
InChIInChI=1S/C12H19NO5/c1-4-17-10(15)12(3,11(16)18-5-2)8-6-7-9(14)13-8/h8H,4-7H2,1-3H3,(H,13,14)/t8-/m1/s1
InChIKeyLNIAABJMMNAVFZ-MRVPVSSYSA-N
MW257.29 g/mol
LogP0.40
Rot. Bonds5

About diethyl 2-methyl-2-[(2R)-5-oxopyrrolidin-2-yl]propanedioate

diethyl 2-methyl-2-[(2R)-5-oxopyrrolidin-2-yl]propanedioate (PubChem CID 125180975) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is diethyl 2-methyl-2-[(2R)-5-oxopyrrolidin-2-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-methyl-2-[(2R)-5-oxopyrrolidin-2-yl]propanedioate
PubChem CID125180975
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Namediethyl 2-methyl-2-[(2R)-5-oxopyrrolidin-2-yl]propanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)[C@H]1CCC(=O)N1
InChIInChI=1S/C12H19NO5/c1-4-17-10(15)12(3,11(16)18-5-2)8-6-7-9(14)13-8/h8H,4-7H2,1-3H3,(H,13,14)/t8-/m1/s1
InChIKeyLNIAABJMMNAVFZ-MRVPVSSYSA-N
XLogP0.40
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-methyl-2-(3-oxocycloheptyl)propanedioate
CID 101236747
(5S)-5-(2-hydroxypropan-2-yl)pyrrolidin-2-one
CID 55286707
diethyl 2-fluoro-2-(4-oxoazetidin-2-yl)propanedioate
CID 91547006
ethyl 2-methyl-3-oxo-2-(3-oxocyclohexyl)butanoate
CID 101417381
2-cyclopentyl-3-ethoxy-2-methyl-3-oxopropanoic acid
CID 103973903
2-cycloheptyl-3-ethoxy-2-methyl-3-oxopropanoic acid
CID 103973885
ethyl (2S,3R)-2-methyl-6-oxopiperidine-3-carboxylate
CID 125042037
ethyl (2S)-5-oxopyrrolidine-2-carboxylate;methyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 159600459
methyl 2-methyl-2-(4-oxoazetidin-2-yl)-3-sulfanylidenepentanoate
CID 88754688
diethyl 2-[(4aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]-2-methylpropanedioate
CID 102575600
diethyl 2-[(2S)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-methylpropanedioate
CID 86332149
5-(2,2-dimethylpropanoyl)pyrrolidin-2-one
CID 76615275

Frequently Asked Questions

What is the IUPAC name of diethyl 2-methyl-2-[(2R)-5-oxopyrrolidin-2-yl]propanedioate?
The IUPAC name of diethyl 2-methyl-2-[(2R)-5-oxopyrrolidin-2-yl]propanedioate (CID 125180975) is diethyl 2-methyl-2-[(2R)-5-oxopyrrolidin-2-yl]propanedioate.
What is the SMILES notation for diethyl 2-methyl-2-[(2R)-5-oxopyrrolidin-2-yl]propanedioate?
The canonical SMILES for diethyl 2-methyl-2-[(2R)-5-oxopyrrolidin-2-yl]propanedioate is CCOC(=O)C(C)(C(=O)OCC)[C@H]1CCC(=O)N1.
What is the InChIKey of diethyl 2-methyl-2-[(2R)-5-oxopyrrolidin-2-yl]propanedioate?
The InChIKey is LNIAABJMMNAVFZ-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H19NO5/c1-4-17-10(15)12(3,11(16)18-5-2)8-6-7-9(14)13-8/h8H,4-7H2,1-3H3,(H,13,14)/t8-/m1/s1.
What are the key properties of diethyl 2-methyl-2-[(2R)-5-oxopyrrolidin-2-yl]propanedioate?
diethyl 2-methyl-2-[(2R)-5-oxopyrrolidin-2-yl]propanedioate has a molecular weight of 257.29 g/mol, XLogP of 0.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methyl-2-[(2R)-5-oxopyrrolidin-2-yl]propanedioate is sourced from PubChem (CID 125180975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).