2-O-tert-butyl 4-O-methyl (2R,4R)-3-methyl-5-oxopyrrolidine-2,4-dicarboxylate

C12H19NO5 — CID 14902552

IUPAC2-O-tert-butyl 4-O-methyl (2R,4R)-3-methyl-5-oxopyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)[C@H]1C(=O)N[C@@H](C(=O)OC(C)(C)C)C1C
InChIInChI=1S/C12H19NO5/c1-6-7(10(15)17-5)9(14)13-8(6)11(16)18-12(2,3)4/h6-8H,1-5H3,(H,13,14)/t6?,7-,8-/m1/s1
InChIKeyHIKGJOSJKKCFSL-SPDVFEMOSA-N
MW257.29 g/mol
LogP0.25
Rot. Bonds2

About 2-O-tert-butyl 4-O-methyl (2R,4R)-3-methyl-5-oxopyrrolidine-2,4-dicarboxylate

2-O-tert-butyl 4-O-methyl (2R,4R)-3-methyl-5-oxopyrrolidine-2,4-dicarboxylate (PubChem CID 14902552) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is 2-O-tert-butyl 4-O-methyl (2R,4R)-3-methyl-5-oxopyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 4-O-methyl (2R,4R)-3-methyl-5-oxopyrrolidine-2,4-dicarboxylate
PubChem CID14902552
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name2-O-tert-butyl 4-O-methyl (2R,4R)-3-methyl-5-oxopyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)[C@H]1C(=O)N[C@@H](C(=O)OC(C)(C)C)C1C
InChIInChI=1S/C12H19NO5/c1-6-7(10(15)17-5)9(14)13-8(6)11(16)18-12(2,3)4/h6-8H,1-5H3,(H,13,14)/t6?,7-,8-/m1/s1
InChIKeyHIKGJOSJKKCFSL-SPDVFEMOSA-N
XLogP0.25
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.25
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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Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 4-O-methyl (2R,4R)-3-methyl-5-oxopyrrolidine-2,4-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 4-O-methyl (2R,4R)-3-methyl-5-oxopyrrolidine-2,4-dicarboxylate (CID 14902552) is 2-O-tert-butyl 4-O-methyl (2R,4R)-3-methyl-5-oxopyrrolidine-2,4-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 4-O-methyl (2R,4R)-3-methyl-5-oxopyrrolidine-2,4-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 4-O-methyl (2R,4R)-3-methyl-5-oxopyrrolidine-2,4-dicarboxylate is COC(=O)[C@H]1C(=O)N[C@@H](C(=O)OC(C)(C)C)C1C.
What is the InChIKey of 2-O-tert-butyl 4-O-methyl (2R,4R)-3-methyl-5-oxopyrrolidine-2,4-dicarboxylate?
The InChIKey is HIKGJOSJKKCFSL-SPDVFEMOSA-N. The full InChI is InChI=1S/C12H19NO5/c1-6-7(10(15)17-5)9(14)13-8(6)11(16)18-12(2,3)4/h6-8H,1-5H3,(H,13,14)/t6?,7-,8-/m1/s1.
What are the key properties of 2-O-tert-butyl 4-O-methyl (2R,4R)-3-methyl-5-oxopyrrolidine-2,4-dicarboxylate?
2-O-tert-butyl 4-O-methyl (2R,4R)-3-methyl-5-oxopyrrolidine-2,4-dicarboxylate has a molecular weight of 257.29 g/mol, XLogP of 0.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 4-O-methyl (2R,4R)-3-methyl-5-oxopyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 14902552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).