1-(3-methoxy-4-methylpiperidin-1-yl)-3,3-dimethylbutan-2-one

C13H25NO2 — CID 102960525

IUPAC1-(3-methoxy-4-methylpiperidin-1-yl)-3,3-dimethylbutan-2-one
SMILESCOC1CN(CC(=O)C(C)(C)C)CCC1C
InChIInChI=1S/C13H25NO2/c1-10-6-7-14(8-11(10)16-5)9-12(15)13(2,3)4/h10-11H,6-9H2,1-5H3
InChIKeyJNLAJXQQPDNQQE-UHFFFAOYSA-N
MW227.35 g/mol
LogP1.96
Rot. Bonds3

About 1-(3-methoxy-4-methylpiperidin-1-yl)-3,3-dimethylbutan-2-one

1-(3-methoxy-4-methylpiperidin-1-yl)-3,3-dimethylbutan-2-one (PubChem CID 102960525) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 1-(3-methoxy-4-methylpiperidin-1-yl)-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-(3-methoxy-4-methylpiperidin-1-yl)-3,3-dimethylbutan-2-one
PubChem CID102960525
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name1-(3-methoxy-4-methylpiperidin-1-yl)-3,3-dimethylbutan-2-one
SMILESCOC1CN(CC(=O)C(C)(C)C)CCC1C
InChIInChI=1S/C13H25NO2/c1-10-6-7-14(8-11(10)16-5)9-12(15)13(2,3)4/h10-11H,6-9H2,1-5H3
InChIKeyJNLAJXQQPDNQQE-UHFFFAOYSA-N
XLogP1.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-4-methylpiperidin-1-yl)-3,3-dimethylbutan-2-one?
The IUPAC name of 1-(3-methoxy-4-methylpiperidin-1-yl)-3,3-dimethylbutan-2-one (CID 102960525) is 1-(3-methoxy-4-methylpiperidin-1-yl)-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-(3-methoxy-4-methylpiperidin-1-yl)-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-(3-methoxy-4-methylpiperidin-1-yl)-3,3-dimethylbutan-2-one is COC1CN(CC(=O)C(C)(C)C)CCC1C.
What is the InChIKey of 1-(3-methoxy-4-methylpiperidin-1-yl)-3,3-dimethylbutan-2-one?
The InChIKey is JNLAJXQQPDNQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-10-6-7-14(8-11(10)16-5)9-12(15)13(2,3)4/h10-11H,6-9H2,1-5H3.
What are the key properties of 1-(3-methoxy-4-methylpiperidin-1-yl)-3,3-dimethylbutan-2-one?
1-(3-methoxy-4-methylpiperidin-1-yl)-3,3-dimethylbutan-2-one has a molecular weight of 227.35 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-4-methylpiperidin-1-yl)-3,3-dimethylbutan-2-one is sourced from PubChem (CID 102960525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).