3-tert-butyl-2-methoxy-1-methyl-2H-pyrrol-5-one;2,2-dimethylpropanal

C15H27NO3 — CID 153380633

IUPAC3-tert-butyl-2-methoxy-1-methyl-2H-pyrrol-5-one;2,2-dimethylpropanal
SMILESCC(C)(C)C=O.COC1C(C(C)(C)C)=CC(=O)N1C
InChIInChI=1S/C10H17NO2.C5H10O/c1-10(2,3)7-6-8(12)11(4)9(7)13-5;1-5(2,3)4-6/h6,9H,1-5H3;4H,1-3H3
InChIKeyWYFGXBHRNUCFBU-UHFFFAOYSA-N
MW269.38 g/mol
LogP2.63
Rot. Bonds1

About 3-tert-butyl-2-methoxy-1-methyl-2H-pyrrol-5-one;2,2-dimethylpropanal

3-tert-butyl-2-methoxy-1-methyl-2H-pyrrol-5-one;2,2-dimethylpropanal (PubChem CID 153380633) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is 3-tert-butyl-2-methoxy-1-methyl-2H-pyrrol-5-one;2,2-dimethylpropanal.

Molecular Properties

Compound Name3-tert-butyl-2-methoxy-1-methyl-2H-pyrrol-5-one;2,2-dimethylpropanal
PubChem CID153380633
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Name3-tert-butyl-2-methoxy-1-methyl-2H-pyrrol-5-one;2,2-dimethylpropanal
SMILESCC(C)(C)C=O.COC1C(C(C)(C)C)=CC(=O)N1C
InChIInChI=1S/C10H17NO2.C5H10O/c1-10(2,3)7-6-8(12)11(4)9(7)13-5;1-5(2,3)4-6/h6,9H,1-5H3;4H,1-3H3
InChIKeyWYFGXBHRNUCFBU-UHFFFAOYSA-N
XLogP2.63
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1-methyl-5-oxo-3-propan-2-yl-2H-pyrrol-2-yl) 2,2-dimethylpropanoate
CID 135170541
(1-methyl-5-oxo-3-propan-2-yl-2H-pyrrol-2-yl) 2-methylpropanoate
CID 135170562
(3-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) ethyl carbonate
CID 135170581
(3-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) butanoate
CID 135170643
(3-ethyl-1-methyl-5-oxo-2H-pyrrol-2-yl) 2,2-dimethylpropanoate
CID 135170668
(3-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) methyl carbonate
CID 135170686
(1-methyl-5-oxo-3-propan-2-yl-2H-pyrrol-2-yl) propanoate
CID 135170696
(4-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) butanoate
CID 135170717
(3-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) acetate
CID 135170751
2-methoxy-1-methyl-3-propan-2-yl-2H-pyrrol-5-one
CID 146290006
3-ethyl-2-methoxy-1-methyl-2H-pyrrol-5-one
CID 146290009
4-ethyl-2-methoxy-1-methyl-2H-pyrrol-5-one
CID 146290012

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-methoxy-1-methyl-2H-pyrrol-5-one;2,2-dimethylpropanal?
The IUPAC name of 3-tert-butyl-2-methoxy-1-methyl-2H-pyrrol-5-one;2,2-dimethylpropanal (CID 153380633) is 3-tert-butyl-2-methoxy-1-methyl-2H-pyrrol-5-one;2,2-dimethylpropanal.
What is the SMILES notation for 3-tert-butyl-2-methoxy-1-methyl-2H-pyrrol-5-one;2,2-dimethylpropanal?
The canonical SMILES for 3-tert-butyl-2-methoxy-1-methyl-2H-pyrrol-5-one;2,2-dimethylpropanal is CC(C)(C)C=O.COC1C(C(C)(C)C)=CC(=O)N1C.
What is the InChIKey of 3-tert-butyl-2-methoxy-1-methyl-2H-pyrrol-5-one;2,2-dimethylpropanal?
The InChIKey is WYFGXBHRNUCFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2.C5H10O/c1-10(2,3)7-6-8(12)11(4)9(7)13-5;1-5(2,3)4-6/h6,9H,1-5H3;4H,1-3H3.
What are the key properties of 3-tert-butyl-2-methoxy-1-methyl-2H-pyrrol-5-one;2,2-dimethylpropanal?
3-tert-butyl-2-methoxy-1-methyl-2H-pyrrol-5-one;2,2-dimethylpropanal has a molecular weight of 269.38 g/mol, XLogP of 2.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-methoxy-1-methyl-2H-pyrrol-5-one;2,2-dimethylpropanal is sourced from PubChem (CID 153380633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).