1-O-tert-butyl 2-O-methyl 3-oxopyrrolidine-1,2-dicarboxylate

C11H17NO5 — CID 14729252

IUPAC1-O-tert-butyl 2-O-methyl 3-oxopyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1C(=O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H17NO5/c1-11(2,3)17-10(15)12-6-5-7(13)8(12)9(14)16-4/h8H,5-6H2,1-4H3
InChIKeySZAMWQSLASHJAF-UHFFFAOYSA-N
MW243.26 g/mol
LogP0.74
Rot. Bonds1

About 1-O-tert-butyl 2-O-methyl 3-oxopyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 3-oxopyrrolidine-1,2-dicarboxylate (PubChem CID 14729252) has the molecular formula C11H17NO5 and a molecular weight of 243.26 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 3-oxopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 3-oxopyrrolidine-1,2-dicarboxylate
PubChem CID14729252
Molecular FormulaC11H17NO5
Molecular Weight243.26 g/mol
Exact Mass243.11
IUPAC Name1-O-tert-butyl 2-O-methyl 3-oxopyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1C(=O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H17NO5/c1-11(2,3)17-10(15)12-6-5-7(13)8(12)9(14)16-4/h8H,5-6H2,1-4H3
InChIKeySZAMWQSLASHJAF-UHFFFAOYSA-N
XLogP0.74
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 50.74
H-Bond Donors ≤ 50
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 1-O-tert-butyl 2-O-methyl 3-oxopyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 3-oxopyrrolidine-1,2-dicarboxylate (CID 14729252) is 1-O-tert-butyl 2-O-methyl 3-oxopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 3-oxopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 3-oxopyrrolidine-1,2-dicarboxylate is COC(=O)C1C(=O)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 3-oxopyrrolidine-1,2-dicarboxylate?
The InChIKey is SZAMWQSLASHJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO5/c1-11(2,3)17-10(15)12-6-5-7(13)8(12)9(14)16-4/h8H,5-6H2,1-4H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 3-oxopyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 3-oxopyrrolidine-1,2-dicarboxylate has a molecular weight of 243.26 g/mol, XLogP of 0.74, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl 3-oxopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 14729252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).