2-methyl-1-(oxan-3-yl)-2-pyrrolidin-1-ylbutan-1-one

C14H25NO2 — CID 107135927

IUPAC2-methyl-1-(oxan-3-yl)-2-pyrrolidin-1-ylbutan-1-one
SMILESCCC(C)(C(=O)C1CCCOC1)N1CCCC1
InChIInChI=1S/C14H25NO2/c1-3-14(2,15-8-4-5-9-15)13(16)12-7-6-10-17-11-12/h12H,3-11H2,1-2H3
InChIKeyKMOLTQWOMPLGQT-UHFFFAOYSA-N
MW239.36 g/mol
LogP2.25
Rot. Bonds4

About 2-methyl-1-(oxan-3-yl)-2-pyrrolidin-1-ylbutan-1-one

2-methyl-1-(oxan-3-yl)-2-pyrrolidin-1-ylbutan-1-one (PubChem CID 107135927) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is 2-methyl-1-(oxan-3-yl)-2-pyrrolidin-1-ylbutan-1-one.

Molecular Properties

Compound Name2-methyl-1-(oxan-3-yl)-2-pyrrolidin-1-ylbutan-1-one
PubChem CID107135927
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Name2-methyl-1-(oxan-3-yl)-2-pyrrolidin-1-ylbutan-1-one
SMILESCCC(C)(C(=O)C1CCCOC1)N1CCCC1
InChIInChI=1S/C14H25NO2/c1-3-14(2,15-8-4-5-9-15)13(16)12-7-6-10-17-11-12/h12H,3-11H2,1-2H3
InChIKeyKMOLTQWOMPLGQT-UHFFFAOYSA-N
XLogP2.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(oxan-3-yl)-2-pyrrolidin-1-ylbutan-1-one?
The IUPAC name of 2-methyl-1-(oxan-3-yl)-2-pyrrolidin-1-ylbutan-1-one (CID 107135927) is 2-methyl-1-(oxan-3-yl)-2-pyrrolidin-1-ylbutan-1-one.
What is the SMILES notation for 2-methyl-1-(oxan-3-yl)-2-pyrrolidin-1-ylbutan-1-one?
The canonical SMILES for 2-methyl-1-(oxan-3-yl)-2-pyrrolidin-1-ylbutan-1-one is CCC(C)(C(=O)C1CCCOC1)N1CCCC1.
What is the InChIKey of 2-methyl-1-(oxan-3-yl)-2-pyrrolidin-1-ylbutan-1-one?
The InChIKey is KMOLTQWOMPLGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2/c1-3-14(2,15-8-4-5-9-15)13(16)12-7-6-10-17-11-12/h12H,3-11H2,1-2H3.
What are the key properties of 2-methyl-1-(oxan-3-yl)-2-pyrrolidin-1-ylbutan-1-one?
2-methyl-1-(oxan-3-yl)-2-pyrrolidin-1-ylbutan-1-one has a molecular weight of 239.36 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(oxan-3-yl)-2-pyrrolidin-1-ylbutan-1-one is sourced from PubChem (CID 107135927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).