1-O-tert-butyl 3-O-methyl 4-oxopyrrolidine-1,3-dicarboxylate

C11H17NO5 — CID 15815995

IUPAC1-O-tert-butyl 3-O-methyl 4-oxopyrrolidine-1,3-dicarboxylate
SMILESCOC(=O)C1CN(C(=O)OC(C)(C)C)CC1=O
InChIInChI=1S/C11H17NO5/c1-11(2,3)17-10(15)12-5-7(8(13)6-12)9(14)16-4/h7H,5-6H2,1-4H3
InChIKeyLFGDBJLQEQWSDA-UHFFFAOYSA-N
MW243.26 g/mol
LogP0.60
Rot. Bonds1

About 1-O-tert-butyl 3-O-methyl 4-oxopyrrolidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl 4-oxopyrrolidine-1,3-dicarboxylate (PubChem CID 15815995) has the molecular formula C11H17NO5 and a molecular weight of 243.26 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl 4-oxopyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl 4-oxopyrrolidine-1,3-dicarboxylate
PubChem CID15815995
Molecular FormulaC11H17NO5
Molecular Weight243.26 g/mol
Exact Mass243.11
IUPAC Name1-O-tert-butyl 3-O-methyl 4-oxopyrrolidine-1,3-dicarboxylate
SMILESCOC(=O)C1CN(C(=O)OC(C)(C)C)CC1=O
InChIInChI=1S/C11H17NO5/c1-11(2,3)17-10(15)12-5-7(8(13)6-12)9(14)16-4/h7H,5-6H2,1-4H3
InChIKeyLFGDBJLQEQWSDA-UHFFFAOYSA-N
XLogP0.60
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 ≤ 50.60
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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Related Compounds

Ethyl 1-hexyl-4,5-dioxo-3-pyrrolidinecarboxylate
CID 2964484
1-Tert-butyl 3-methyl pyrrolidine-1,3-dicarboxylate
CID 4572775
1-tert-Butyl 3-ethyl 4-oxopyrrolidine-1,3-dicarboxylate
CID 10868942
Ethyl 1-Boc-3-pyrrolidinecarboxylate
CID 4192972
1-tert-Butyl 3-ethyl 3-methyl-4-oxopyrrolidine-1,3-dicarboxylate
CID 16753421
1,3-Di-t-butyl 2-oxopyrrolidine-1,3-dicarboxylate
CID 102250587
1-Tert-butyl 3-methyl 3-formylpyrrolidine-1,3-dicarboxylate
CID 137951919
Ethyl 1-tert-butyl-4,5-dioxopyrrolidine-3-carboxylate
CID 219269
Diethyl 4-oxopyrrolidine-1,3-dicarboxylate
CID 276314
Ethyl 1-ethyl-4,5-dioxopyrrolidine-3-carboxylate
CID 219264
1-Tert-butyl 3-ethyl 5,5-dimethyl-4-oxopyrrolidine-1,3-dicarboxylate
CID 121552339
1-tert-Butyl 3-ethyl 2-oxopyrrolidine-1,3-dicarboxylate
CID 11207608

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl 4-oxopyrrolidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl 4-oxopyrrolidine-1,3-dicarboxylate (CID 15815995) is 1-O-tert-butyl 3-O-methyl 4-oxopyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl 4-oxopyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl 4-oxopyrrolidine-1,3-dicarboxylate is COC(=O)C1CN(C(=O)OC(C)(C)C)CC1=O.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl 4-oxopyrrolidine-1,3-dicarboxylate?
The InChIKey is LFGDBJLQEQWSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO5/c1-11(2,3)17-10(15)12-5-7(8(13)6-12)9(14)16-4/h7H,5-6H2,1-4H3.
What are the key properties of 1-O-tert-butyl 3-O-methyl 4-oxopyrrolidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl 4-oxopyrrolidine-1,3-dicarboxylate has a molecular weight of 243.26 g/mol, XLogP of 0.60, 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 3-O-methyl 4-oxopyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 15815995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).