bis(3,3-dimethylbutyl) 3-oxopyrrolidine-1,2-dicarboxylate

C18H31NO5 — CID 174207882

IUPACbis(3,3-dimethylbutyl) 3-oxopyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)CCOC(=O)C1C(=O)CCN1C(=O)OCCC(C)(C)C
InChIInChI=1S/C18H31NO5/c1-17(2,3)8-11-23-15(21)14-13(20)7-10-19(14)16(22)24-12-9-18(4,5)6/h14H,7-12H2,1-6H3
InChIKeyINPGWBBZHJJVAT-UHFFFAOYSA-N
MW341.45 g/mol
LogP3.18
Rot. Bonds5

About bis(3,3-dimethylbutyl) 3-oxopyrrolidine-1,2-dicarboxylate

bis(3,3-dimethylbutyl) 3-oxopyrrolidine-1,2-dicarboxylate (PubChem CID 174207882) has the molecular formula C18H31NO5 and a molecular weight of 341.45 g/mol. Its IUPAC name is bis(3,3-dimethylbutyl) 3-oxopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(3,3-dimethylbutyl) 3-oxopyrrolidine-1,2-dicarboxylate
PubChem CID174207882
Molecular FormulaC18H31NO5
Molecular Weight341.45 g/mol
Exact Mass341.22
IUPAC Namebis(3,3-dimethylbutyl) 3-oxopyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)CCOC(=O)C1C(=O)CCN1C(=O)OCCC(C)(C)C
InChIInChI=1S/C18H31NO5/c1-17(2,3)8-11-23-15(21)14-13(20)7-10-19(14)16(22)24-12-9-18(4,5)6/h14H,7-12H2,1-6H3
InChIKeyINPGWBBZHJJVAT-UHFFFAOYSA-N
XLogP3.18
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.18
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 bis(3,3-dimethylbutyl) 3-oxopyrrolidine-1,2-dicarboxylate?
The IUPAC name of bis(3,3-dimethylbutyl) 3-oxopyrrolidine-1,2-dicarboxylate (CID 174207882) is bis(3,3-dimethylbutyl) 3-oxopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for bis(3,3-dimethylbutyl) 3-oxopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for bis(3,3-dimethylbutyl) 3-oxopyrrolidine-1,2-dicarboxylate is CC(C)(C)CCOC(=O)C1C(=O)CCN1C(=O)OCCC(C)(C)C.
What is the InChIKey of bis(3,3-dimethylbutyl) 3-oxopyrrolidine-1,2-dicarboxylate?
The InChIKey is INPGWBBZHJJVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO5/c1-17(2,3)8-11-23-15(21)14-13(20)7-10-19(14)16(22)24-12-9-18(4,5)6/h14H,7-12H2,1-6H3.
What are the key properties of bis(3,3-dimethylbutyl) 3-oxopyrrolidine-1,2-dicarboxylate?
bis(3,3-dimethylbutyl) 3-oxopyrrolidine-1,2-dicarboxylate has a molecular weight of 341.45 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,3-dimethylbutyl) 3-oxopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 174207882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).