bis(3,3-dimethylbutyl) 5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate

C21H35NO5 — CID 67365697

IUPACbis(3,3-dimethylbutyl) 5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
SMILESC=CCC1CC(C(=O)OCCC(C)(C)C)N(C(=O)OCCC(C)(C)C)C1=O
InChIInChI=1S/C21H35NO5/c1-8-9-15-14-16(18(24)26-12-10-20(2,3)4)22(17(15)23)19(25)27-13-11-21(5,6)7/h8,15-16H,1,9-14H2,2-7H3
InChIKeyABOXNSBMPVCAIX-UHFFFAOYSA-N
MW381.51 g/mol
LogP4.33
Rot. Bonds7

About bis(3,3-dimethylbutyl) 5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate

bis(3,3-dimethylbutyl) 5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate (PubChem CID 67365697) has the molecular formula C21H35NO5 and a molecular weight of 381.51 g/mol. Its IUPAC name is bis(3,3-dimethylbutyl) 5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(3,3-dimethylbutyl) 5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
PubChem CID67365697
Molecular FormulaC21H35NO5
Molecular Weight381.51 g/mol
Exact Mass381.25
IUPAC Namebis(3,3-dimethylbutyl) 5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
SMILESC=CCC1CC(C(=O)OCCC(C)(C)C)N(C(=O)OCCC(C)(C)C)C1=O
InChIInChI=1S/C21H35NO5/c1-8-9-15-14-16(18(24)26-12-10-20(2,3)4)22(17(15)23)19(25)27-13-11-21(5,6)7/h8,15-16H,1,9-14H2,2-7H3
InChIKeyABOXNSBMPVCAIX-UHFFFAOYSA-N
XLogP4.33
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(3,3-dimethylbutyl) 5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of bis(3,3-dimethylbutyl) 5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate (CID 67365697) is bis(3,3-dimethylbutyl) 5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for bis(3,3-dimethylbutyl) 5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for bis(3,3-dimethylbutyl) 5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate is C=CCC1CC(C(=O)OCCC(C)(C)C)N(C(=O)OCCC(C)(C)C)C1=O.
What is the InChIKey of bis(3,3-dimethylbutyl) 5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The InChIKey is ABOXNSBMPVCAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO5/c1-8-9-15-14-16(18(24)26-12-10-20(2,3)4)22(17(15)23)19(25)27-13-11-21(5,6)7/h8,15-16H,1,9-14H2,2-7H3.
What are the key properties of bis(3,3-dimethylbutyl) 5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate?
bis(3,3-dimethylbutyl) 5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate has a molecular weight of 381.51 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,3-dimethylbutyl) 5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 67365697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).