3-methyl-1-piperidin-4-yloxybut-3-en-2-one

C10H17NO2 — CID 116571050

IUPAC3-methyl-1-piperidin-4-yloxybut-3-en-2-one
SMILESC=C(C)C(=O)COC1CCNCC1
InChIInChI=1S/C10H17NO2/c1-8(2)10(12)7-13-9-3-5-11-6-4-9/h9,11H,1,3-7H2,2H3
InChIKeyYMLVHHBFWHBJEB-UHFFFAOYSA-N
MW183.25 g/mol
LogP0.90
Rot. Bonds4

About 3-methyl-1-piperidin-4-yloxybut-3-en-2-one

3-methyl-1-piperidin-4-yloxybut-3-en-2-one (PubChem CID 116571050) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is 3-methyl-1-piperidin-4-yloxybut-3-en-2-one.

Molecular Properties

Compound Name3-methyl-1-piperidin-4-yloxybut-3-en-2-one
PubChem CID116571050
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name3-methyl-1-piperidin-4-yloxybut-3-en-2-one
SMILESC=C(C)C(=O)COC1CCNCC1
InChIInChI=1S/C10H17NO2/c1-8(2)10(12)7-13-9-3-5-11-6-4-9/h9,11H,1,3-7H2,2H3
InChIKeyYMLVHHBFWHBJEB-UHFFFAOYSA-N
XLogP0.90
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-piperidin-4-yloxybut-3-en-2-one?
The IUPAC name of 3-methyl-1-piperidin-4-yloxybut-3-en-2-one (CID 116571050) is 3-methyl-1-piperidin-4-yloxybut-3-en-2-one.
What is the SMILES notation for 3-methyl-1-piperidin-4-yloxybut-3-en-2-one?
The canonical SMILES for 3-methyl-1-piperidin-4-yloxybut-3-en-2-one is C=C(C)C(=O)COC1CCNCC1.
What is the InChIKey of 3-methyl-1-piperidin-4-yloxybut-3-en-2-one?
The InChIKey is YMLVHHBFWHBJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-8(2)10(12)7-13-9-3-5-11-6-4-9/h9,11H,1,3-7H2,2H3.
What are the key properties of 3-methyl-1-piperidin-4-yloxybut-3-en-2-one?
3-methyl-1-piperidin-4-yloxybut-3-en-2-one has a molecular weight of 183.25 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-piperidin-4-yloxybut-3-en-2-one is sourced from PubChem (CID 116571050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).