4-methoxy-2-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)butan-1-one

C13H25NO2 — CID 106982192

IUPAC4-methoxy-2-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)butan-1-one
SMILESCOCCC(C)C(=O)C1(C(C)C)CCNC1
InChIInChI=1S/C13H25NO2/c1-10(2)13(6-7-14-9-13)12(15)11(3)5-8-16-4/h10-11,14H,5-9H2,1-4H3
InChIKeySLEHQMVKCVXYDT-UHFFFAOYSA-N
MW227.35 g/mol
LogP1.86
Rot. Bonds6

About 4-methoxy-2-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)butan-1-one

4-methoxy-2-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)butan-1-one (PubChem CID 106982192) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 4-methoxy-2-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)butan-1-one.

Molecular Properties

Compound Name4-methoxy-2-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)butan-1-one
PubChem CID106982192
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name4-methoxy-2-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)butan-1-one
SMILESCOCCC(C)C(=O)C1(C(C)C)CCNC1
InChIInChI=1S/C13H25NO2/c1-10(2)13(6-7-14-9-13)12(15)11(3)5-8-16-4/h10-11,14H,5-9H2,1-4H3
InChIKeySLEHQMVKCVXYDT-UHFFFAOYSA-N
XLogP1.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)butan-1-one?
The IUPAC name of 4-methoxy-2-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)butan-1-one (CID 106982192) is 4-methoxy-2-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)butan-1-one.
What is the SMILES notation for 4-methoxy-2-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)butan-1-one?
The canonical SMILES for 4-methoxy-2-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)butan-1-one is COCCC(C)C(=O)C1(C(C)C)CCNC1.
What is the InChIKey of 4-methoxy-2-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)butan-1-one?
The InChIKey is SLEHQMVKCVXYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-10(2)13(6-7-14-9-13)12(15)11(3)5-8-16-4/h10-11,14H,5-9H2,1-4H3.
What are the key properties of 4-methoxy-2-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)butan-1-one?
4-methoxy-2-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)butan-1-one has a molecular weight of 227.35 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)butan-1-one is sourced from PubChem (CID 106982192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).