ethyl (2S)-5-oxopyrrolidine-2-carboxylate;methyl (2S)-5-oxopyrrolidine-2-carboxylate

C13H20N2O6 — CID 159600459

IUPACethyl (2S)-5-oxopyrrolidine-2-carboxylate;methyl (2S)-5-oxopyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCC(=O)N1.COC(=O)[C@@H]1CCC(=O)N1
InChIInChI=1S/C7H11NO3.C6H9NO3/c1-2-11-7(10)5-3-4-6(9)8-5;1-10-6(9)4-2-3-5(8)7-4/h5H,2-4H2,1H3,(H,8,9);4H,2-3H2,1H3,(H,7,8)/t5-;4-/m00/s1
InChIKeyMLKHLSWHZGLQSH-VDQHJUMDSA-N
MW300.31 g/mol
LogP-0.73
Rot. Bonds3

About ethyl (2S)-5-oxopyrrolidine-2-carboxylate;methyl (2S)-5-oxopyrrolidine-2-carboxylate

ethyl (2S)-5-oxopyrrolidine-2-carboxylate;methyl (2S)-5-oxopyrrolidine-2-carboxylate (PubChem CID 159600459) has the molecular formula C13H20N2O6 and a molecular weight of 300.31 g/mol. Its IUPAC name is ethyl (2S)-5-oxopyrrolidine-2-carboxylate;methyl (2S)-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-5-oxopyrrolidine-2-carboxylate;methyl (2S)-5-oxopyrrolidine-2-carboxylate
PubChem CID159600459
Molecular FormulaC13H20N2O6
Molecular Weight300.31 g/mol
Exact Mass300.13
IUPAC Nameethyl (2S)-5-oxopyrrolidine-2-carboxylate;methyl (2S)-5-oxopyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCC(=O)N1.COC(=O)[C@@H]1CCC(=O)N1
InChIInChI=1S/C7H11NO3.C6H9NO3/c1-2-11-7(10)5-3-4-6(9)8-5;1-10-6(9)4-2-3-5(8)7-4/h5H,2-4H2,1H3,(H,8,9);4H,2-3H2,1H3,(H,7,8)/t5-;4-/m00/s1
InChIKeyMLKHLSWHZGLQSH-VDQHJUMDSA-N
XLogP-0.73
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-5-oxopyrrolidine-2-carboxylate;methyl (2S)-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S)-5-oxopyrrolidine-2-carboxylate;methyl (2S)-5-oxopyrrolidine-2-carboxylate (CID 159600459) is ethyl (2S)-5-oxopyrrolidine-2-carboxylate;methyl (2S)-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-5-oxopyrrolidine-2-carboxylate;methyl (2S)-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-5-oxopyrrolidine-2-carboxylate;methyl (2S)-5-oxopyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1CCC(=O)N1.COC(=O)[C@@H]1CCC(=O)N1.
What is the InChIKey of ethyl (2S)-5-oxopyrrolidine-2-carboxylate;methyl (2S)-5-oxopyrrolidine-2-carboxylate?
The InChIKey is MLKHLSWHZGLQSH-VDQHJUMDSA-N. The full InChI is InChI=1S/C7H11NO3.C6H9NO3/c1-2-11-7(10)5-3-4-6(9)8-5;1-10-6(9)4-2-3-5(8)7-4/h5H,2-4H2,1H3,(H,8,9);4H,2-3H2,1H3,(H,7,8)/t5-;4-/m00/s1.
What are the key properties of ethyl (2S)-5-oxopyrrolidine-2-carboxylate;methyl (2S)-5-oxopyrrolidine-2-carboxylate?
ethyl (2S)-5-oxopyrrolidine-2-carboxylate;methyl (2S)-5-oxopyrrolidine-2-carboxylate has a molecular weight of 300.31 g/mol, XLogP of -0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-5-oxopyrrolidine-2-carboxylate;methyl (2S)-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 159600459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).