4,4-dimethyl-1-[2-(5-methylfuran-2-yl)acetyl]piperidin-3-one

C14H19NO3 — CID 115276812

IUPAC4,4-dimethyl-1-[2-(5-methylfuran-2-yl)acetyl]piperidin-3-one
SMILESCc1ccc(CC(=O)N2CCC(C)(C)C(=O)C2)o1
InChIInChI=1S/C14H19NO3/c1-10-4-5-11(18-10)8-13(17)15-7-6-14(2,3)12(16)9-15/h4-5H,6-9H2,1-3H3
InChIKeyRTLCZGPMPOVNQN-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.96
Rot. Bonds2

About 4,4-dimethyl-1-[2-(5-methylfuran-2-yl)acetyl]piperidin-3-one

4,4-dimethyl-1-[2-(5-methylfuran-2-yl)acetyl]piperidin-3-one (PubChem CID 115276812) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 4,4-dimethyl-1-[2-(5-methylfuran-2-yl)acetyl]piperidin-3-one.

Molecular Properties

Compound Name4,4-dimethyl-1-[2-(5-methylfuran-2-yl)acetyl]piperidin-3-one
PubChem CID115276812
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name4,4-dimethyl-1-[2-(5-methylfuran-2-yl)acetyl]piperidin-3-one
SMILESCc1ccc(CC(=O)N2CCC(C)(C)C(=O)C2)o1
InChIInChI=1S/C14H19NO3/c1-10-4-5-11(18-10)8-13(17)15-7-6-14(2,3)12(16)9-15/h4-5H,6-9H2,1-3H3
InChIKeyRTLCZGPMPOVNQN-UHFFFAOYSA-N
XLogP1.96
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-[2-(5-methylfuran-2-yl)acetyl]piperidin-3-one?
The IUPAC name of 4,4-dimethyl-1-[2-(5-methylfuran-2-yl)acetyl]piperidin-3-one (CID 115276812) is 4,4-dimethyl-1-[2-(5-methylfuran-2-yl)acetyl]piperidin-3-one.
What is the SMILES notation for 4,4-dimethyl-1-[2-(5-methylfuran-2-yl)acetyl]piperidin-3-one?
The canonical SMILES for 4,4-dimethyl-1-[2-(5-methylfuran-2-yl)acetyl]piperidin-3-one is Cc1ccc(CC(=O)N2CCC(C)(C)C(=O)C2)o1.
What is the InChIKey of 4,4-dimethyl-1-[2-(5-methylfuran-2-yl)acetyl]piperidin-3-one?
The InChIKey is RTLCZGPMPOVNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-10-4-5-11(18-10)8-13(17)15-7-6-14(2,3)12(16)9-15/h4-5H,6-9H2,1-3H3.
What are the key properties of 4,4-dimethyl-1-[2-(5-methylfuran-2-yl)acetyl]piperidin-3-one?
4,4-dimethyl-1-[2-(5-methylfuran-2-yl)acetyl]piperidin-3-one has a molecular weight of 249.31 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-[2-(5-methylfuran-2-yl)acetyl]piperidin-3-one is sourced from PubChem (CID 115276812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).