1-O-benzyl 2-O-methyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate

C14H15NO5 — CID 11097831

IUPAC1-O-benzyl 2-O-methyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C14H15NO5/c1-19-13(17)11-7-8-12(16)15(11)14(18)20-9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3/t11-/m0/s1
InChIKeyMBOBZGBHABMDMC-NSHDSACASA-N
MW277.28 g/mol
LogP1.49
Rot. Bonds3

About 1-O-benzyl 2-O-methyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate

1-O-benzyl 2-O-methyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate (PubChem CID 11097831) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate
PubChem CID11097831
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Name1-O-benzyl 2-O-methyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C14H15NO5/c1-19-13(17)11-7-8-12(16)15(11)14(18)20-9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3/t11-/m0/s1
InChIKeyMBOBZGBHABMDMC-NSHDSACASA-N
XLogP1.49
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate (CID 11097831) is 1-O-benzyl 2-O-methyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-methyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate?
The InChIKey is MBOBZGBHABMDMC-NSHDSACASA-N. The full InChI is InChI=1S/C14H15NO5/c1-19-13(17)11-7-8-12(16)15(11)14(18)20-9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3/t11-/m0/s1.
What are the key properties of 1-O-benzyl 2-O-methyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate has a molecular weight of 277.28 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-methyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 11097831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).